PHYSICAL REVIEW B 80, 045321 共2009兲

Harmonic oscillator eigenfunction expansions, quantum dots, and effective interactions

Simen Kvaal*
Centre of Mathematics for Applications, University of Oslo, N-0316 Oslo, Norway
共Received 15 August 2008; revised manuscript received 15 May 2009; published 27 July 2009兲
We give a thorough analysis of the convergence properties of the configuration-interaction method as applied
to parabolic quantum dots among other systems, including a priori error estimates. The method converges
slowly in general, and in order to overcome this, we propose to use an effective two-body interaction well
known from nuclear physics. Through numerical experiments we demonstrate a significant increase in accu-
racy of the configuration-interaction method.

DOI: 10.1103/PhysRevB.80.045321 PACS number共s兲: 73.21.La, 71.15.⫺m, 02.30.Mv

I. INTRODUCTION gence rates of at least 1 order of magnitude higher than the

The last two decades, an ever-increasing amount of re-
search has been dedicated to understanding the electronic
structure of so-called quantum dots:1 semiconductor struc-
tures confining from a few to several thousands electrons in
spatial regions on the nanometer scale. In such calculations,
one typically seeks a few of the lowest eigenenergies Ek of
the system Hamiltonian H and their corresponding eigenvec-
tors ␺k, i.e.,
H ␺ k = E k␺ k, k = 1, . . . ,kmax . 共1.1兲
One of the most popular methods is the 共full兲 configuration-
interaction 共CI兲 method, where the many-body wave func-
tion is expanded in a basis of eigenfunctions of the harmonic
oscillator 共HO兲 and then necessarily truncated to give an ap-
proximation. In fact, the so-called curse of dimensionality
implies that the number of degrees of freedom available per
particle is severely limited. It is clear that an understanding
of the properties of such basis expansions is very important
as it is necessary for a priori error estimates of the calcula-
tions. Unfortunately, this is a neglected topic in the physics
literature.
In this article, we give a thorough analysis of the 共full兲 CI
method using HO expansions applied to parabolic quantum
dots and give practical convergence estimates. It generalizes
and refines the findings of a recent study of one-dimensional
systems2 and is applicable to, for example, nuclear systems3
and quantum chemical calculations4 as well. We demonstrate
the estimates with calculations in the d = 2 dimensional case
for N ⱕ 5 electrons, paralleling computations in the
literature.5–10
The main results are however somewhat discouraging.
The expansion coefficients of typical eigenfunctions are
shown to decay very slowly, limiting the accuracy of any
practical method using HO basis functions. We therefore pro-
pose to use an effective two-body interaction to overcome, at
least partially, the slow convergence rate. This is routinely
used in nuclear physics3,11 where the interparticle forces are
of a completely different, and basically unknown, nature. For
electronic systems, however, the interaction is well known
and simpler to analyze, but effective interactions of the
present kind have not been applied, at least to the author’s
knowledge. The modified method is seen to have conver-
original CI method. An important point here is that the com-
plexity of the CI calculations is not altered as no extra non-
zero matrix elements are introduced. All one needs is a rela-
tively simple one-time calculation to produce the effective
interaction matrix elements.
The HO eigenfunctions are popular for several reasons.
Many quantum systems, such as the quantum dot model con-
sidered here, are perturbed harmonic oscillators per se so that
the true eigenstates should be perturbations of the HO states.
Moreover, the HO has many beautiful properties, such as
complete separability of the Hamiltonian, invariance under
orthogonal coordinate changes, and thus easily computed
eigenfunctions so that computing matrix elements of relevant
operators becomes relatively simple. The HO eigenfunctions
are defined on the whole of Rd in which the particles live so
that truncation of the domain is unnecessary. Indeed, this is
one of the main problems with methods such as finite differ-
ence or finite element methods.12 On the other hand, the HO
eigenfunctions are the only basis functions with all these
properties.
The article is organized as follows. In Sec. II we discuss
the harmonic oscillator and the parabolic quantum dot
model, including exact solutions for the N = 2 case. In Sec.
III, we give results for the approximation properties of the
Hermite functions in n dimensions and thus also of many-
body HO eigenfunctions. By approximation properties, we
mean estimates on the error 储␺ − P␺储, where ␺ is any wave
function and P projects onto a finite subspace of HO eigen-
functions, i.e., the model space. Here, P␺ is in fact the best
approximation in the norm. The estimates will depend on
analytic properties of ␺, i.e., whether it is differentiable, and
whether it falls of sufficiently fast at infinity. To our knowl-
edge, these results are not previously published.
In Sec. IV, we discuss the full configuration-interaction
method, using the results obtained in Sec. III to obtain con-
vergence estimates of the method as function of the model
space size. We also briefly discuss the effective interaction
utilized in the numerical calculations, which are presented in
Sec. V. We conclude with a discussion of the results, its
consequences, and an outlook on further directions of re-
search in Sec. VI. We have also included an appendix with
proofs of the formal propositions in Sec. III.

1098-0121/2009/80共4兲/045321共16兲 045321-1 ©2009 The American Physical Society

SIMEN KVAAL PHYSICAL REVIEW B 80, 045321 共2009兲

II. HARMONIC OSCILLATOR AND PARABOLIC The eigenvalue of ␾n共x兲 is n + 1 / 2 so that the eigenvalue
QUANTUM DOTS of ⌽␣共rជ兲 is
A. Harmonic Oscillator d
⑀␣ = + 兩␣兩, 共2.10兲
A spinless particle of mass m in an isotropic harmonic 2
potential has Hamiltonian
i.e., a zero-point energy d / 2 plus a non-negative integer. We
ប2 2 1 denote by 兩␣兩 the shell number of ⌽␣ and the eigenspace
HHO = − ⵜ + m␻2储rជ储2 , 共2.1兲
2m 2 Sr共Rd兲 corresponding to the eigenvalue d / 2 + r a shell. We
define the shell-truncated Hilbert space PR共Rd兲 傺 L2共Rd兲 as
where rជ 苸 Rd is the particle’s coordinates. By choosing
proper energy and length units, i.e., ប␻ and 冑ប / m␻, respec- R

tively, the Hamiltonian becomes PR共Rd兲 ª span兵⌽␣共rជ兲兩兩␣兩 ⱕ R其 = 丣 Sr共Rd兲, 共2.11兲

r=0
1 1 i.e., the subspace spanned by all Hermite functions with shell
HHO = − ⵜ2 + 储rជ储2 . 共2.2兲
2 2 number less than or equal to R, or, equivalently, the direct
sum of the shells up to and including R. The N-body gener-
HHO can be written as a sum over d one-dimensional har-
alization of this space, to be discussed in Sec. III B, is a very
monic oscillators, viz.,
common model space used in CI calculations.

冉 冊
d
1 ⳵2 1 2 Since the Hermite functions constitute an orthonormal ba-
HHO = 兺 − + r , 共2.3兲 sis for L2共Rd兲, PR共Rd兲 → L2共Rd兲, in the sense that for every
2 ⳵ r2k 2 k
k=1 ␺ 苸 L2共Rd兲, limR→⬁储␺ − P␺储 = 0, where P is the orthogonal
so that a complete specification of the HO eigenfunctions is projector on PR共Rd兲. Strictly speaking, we should use a sym-
given by bol such as PR or even PR共Rd兲 for the projector. However, R
and d will always be clear from the context, so we are de-
⌽␣1,␣2,. . .,␣d共rជ兲 = ␾␣1共r1兲␾␣2共r2兲 ¯ ␾␣d共rd兲, 共2.4兲 liberately sloppy to obtain a concise formulation. For the
same reason, we will sometimes simply write P or PR for the
where ␾␣i共x兲, ␣i = 0 , 1 , . . . are one-dimensional HO eigen-
space PR共Rd兲.
functions, also called Hermite functions. These are defined An important fact is that since HHO is invariant under
by orthogonal spatial transformations 共i.e., such transformation
2
␾n共x兲 = 共2nn ! ␲1/2兲−1/2Hn共x兲e−x /2, n = 0,1, . . . , conserve energy兲 so is each individual shell space. Hence,
each shell Sr共Rd兲, and also PR共Rd兲, is independent of the
共2.5兲 spatial coordinates chosen.
where the Hermite polynomials Hn共x兲 are given by For the case d = 1 each shell r is spanned by a single
eigenfunction, namely, ␾r共x兲. For d = 2, each shell r has de-
2 ⳵n −x2 generacy r + 1, with eigenfunctions
Hn共x兲 = 共− 1兲nex e . 共2.6兲
⳵ xn
⌽共s,r−s兲共rជ兲 = ␾s共r1兲␾r−s共r2兲, 0 ⱕ s ⱕ r. 共2.12兲
The Hermite polynomials also obey the recurrence formula
The usual HO eigenfunctions used to construct many-
Hn+1共x兲 = 2xHn共x兲 − 2nHn−1共x兲, 共2.7兲 body wave functions are not the Hermite functions ⌽␣1,¯,␣d,
with H0共x兲 = 1 and H1共x兲 = 2x. The Hermite polynomial Hn共x兲 however, but rather those obtained by utilizing the spherical
has n zeroes, and the Gaussian factor in ␾n共x兲 will eventually symmetry of the HO. This gives a many-body basis diagonal
subvert the polynomial for large 兩x兩. Thus, qualitatively, the in angular momentum. For d = 2 we obtain the so-called
Hermite functions can be described as localized oscillations Fock-Darwin orbitals given by
with n nodes and a Gaussian “tail” as x approaches ⫾⬁. One
can easily compute the quantum-mechanical variance ⌽n,m
FD
共r, ␪兲 = 冋 2n!
共n + 兩m兩兲!
册 1/2 im␪
e
冑2␲ Ln
兩m兩 2
共r2兲e−r /2 . 共2.13兲

共⌬x兲2 ª 冕−⬁
⬁
1
x2␾n共x兲2dx = n + ,
2
共2.8兲 Here, n ⱖ 0 is the nodal quantum number, counting the nodes
of the radial part, and m is the azimuthal quantum number.
showing that, loosely speaking, the width of the oscillatory The eigenvalues are
region increases as 共n + 1 / 2兲1/2.
The functions ⌽␣1,. . .,␣d defined in Eq. 共2.4兲 are called ⑀n,m = 2n + 兩m兩 + 1. 共2.14兲
d-dimensional Hermite functions. In the sequel, we will de- Thus, R = 2n + 兩m兩 is the shell number. By construction, the
fine ␣ = 共␣1 , . . . , ␣d兲 苸 Id for a tuple of non-negative integers, Fock-Darwin orbitals are eigenfunctions of the angular-
also called a multi-index; see the Appendix. Using multi- momentum operator Lz = −i ⳵ / ⳵␪ with eigenvalue m. Of
indices, we may write course, we may write ⌽n,m FD
as a linear combination of the
2 Hermite functions ⌽共s,R−s兲, where 0 ⱕ s ⱕ R = 2n + 兩m兩, and
⌽␣共rជ兲 = 共2兩␣兩␣ ! ␲d/2兲−1/2H␣1共r1兲 ¯ H␣d共rd兲e−储rជ储 /2 .
vice versa. The actual choice of form of eigenfunctions is
共2.9兲 immaterial as long as we may identify those belonging to a

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HARMONIC OSCILLATOR EIGENFUNCTION EXPANSIONS,… PHYSICAL REVIEW B 80, 045321 共2009兲

n=0 n=1 n=2 n=1 n=0

m = −4 m = −2 m=0 m=2 m=4 α = (0, 4) α = (1, 3) α = (2, 2) α = (3, 1) α = (4, 0)


shell S3
n=0 n=1 n=1 n=0
m = −3 m = −1 m=1 m=3 α = (0, 3) α = (1, 2) α = (2, 1) α = (3, 0)

n=0 n=1 n=0

Unitarily equivalent
m = −2 m=0 m=2 α = (0, 2) α = (1, 1) α = (2, 0)

n=0 n=0
m = −1 m=1 α = (0, 1) α = (1, 0)

n=0
m=0 α = (0, 0)

FIG. 1. Illustration of PR=4共R2兲: 共left兲 Fock-Darwin orbitals. 共right兲 Hermite functions. Basis functions with equal HO energy are shown
at same line.

given shell. The space PR=4共R2兲 is illustrated in Fig. 1 using well understood.19–21 Here, we consider d = 2 dimensions
both Hermite functions and Fock-Darwin orbitals. only, but the d = 3 case is similar. We note that for N = 2 it is
enough to study the spatial wave function since it must be
B. Parabolic quantum dots either symmetric 共for the singlet S = 0 spin state兲 or antisym-
metric 共for the triplet S = 1 spin states兲. Hamiltonian 共2.15兲
We consider N electrons confined in a harmonic oscillator becomes
in d dimensions. This is a very common model for a quan-
tum dot. We comment that modeling the quantum dot geom- 1 1 ␭
H = − 共ⵜ21 + ⵜ22兲 + 共r21 + r22兲 + , 共2.19兲
etry by a perturbed harmonic oscillator is justified by self- 2 2 r12
consistent calculations13–15 and is a widely adopted
assumption.5,8,9,16–18 where r12 = 储rជ1 − rជ2储 and r j = 储rជ j储. Introduce a set of scaled
The Hamiltonian of the quantum dot is given by center-of-mass coordinates given by R ជ = 共rជ1 + rជ2兲 / 冑2 and rជ
= 共rជ1 − rជ2兲 / 冑2. This coordinate change is orthogonal and sym-
H ª T + U, 共2.15兲 metric in R4. This leads to the separable Hamiltonian
where T is the many-body HO Hamiltonian, given by 1 1 ␭
ជ 储 2兲 +
H = − 共ⵜr2 + ⵜR2 兲 + 共储rជ储2 + 储R
N 2 2 冑2储rជ储
T = 兺 HHO共rជk兲 共2.16兲
k=1 ជ 兲 + Hrel共rជ兲.
= HHO共R
and U is the interelectron Coulomb interactions. In dimen- A complete set of eigenfunctions of H can now be written on
sionless units the interaction is given by, product form, viz.,

⌿共Rជ ,rជ兲 = ⌽n⬘,m⬘共R

ជ 兲␺共rជ兲.
N N FD
␭ 共2.20兲
U ª 兺 C共i, j兲 = 兺 . 共2.17兲
储rជi − rជ j储
i⬍j i⬍j The relative coordinate wave function ␺共rជ兲 is an eigenfunc-
The N electrons have coordinates rជk, and the parameter ␭ tion of the relative coordinate Hamiltonian given by
measures the strength of the interaction over the confinement 1 1 ␭
Hrel = − ⵜr2 + r2 + 共2.21兲
of the HO, viz.,
冑2r ,
冉 冊
2 2
1 e2
␭ª , 共2.18兲 where r = 储rជ储. This Hamiltonian can be further separated us-
ប ␻ 4 ␲ ⑀ 0⑀ ing polar coordinates, yielding eigenfunctions on the form
where we recall that 冑ប / m␻ is the length unit. Typical values eim␪
␺m,n共r, ␪兲 =
for GaAs semiconductors are close to ␭ = 2; see, for example,
Ref. 18. Increasing the trap size leads to a larger ␭, and the
冑2␲ un,m共r兲, 共2.22兲

quantum dot then approaches the classical regime.1 where 兩m兩 ⱖ 0 is an integer and un,m is an eigenfunction of the
radial Hamiltonian given by
C. Exact solution for two electrons
1 ⳵ ⳵ 兩m兩2 1 2 ␭
Hr = − r + 2 + r + 共2.23兲
Before we discuss the approximation properties of the 2r ⳵ r ⳵ r 2r 2 冑2r .
Hermite functions, it is instructive to consider the very sim-
plest example of a two-electron parabolic quantum dot and By convention, n counts the nodes away from r = 0 of un,m共r兲.
the properties of the eigenfunctions since this case admits Moreover, odd 共even兲 m gives antisymmetric 共symmetric兲
analytical solutions for special values of ␭ and is otherwise wave functions ⌿共rជ1 , rជ2兲. For any given 兩m兩, it is quite easy

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SIMEN KVAAL PHYSICAL REVIEW B 80, 045321 共2009兲

to deduce that the special value ␭ = 冑2兩m兩 + 1 yields the eigen-
function
2
u0,m = Dr兩m兩共a + r兲e−r /2 ,
where D and a are constants. The corresponding eigenvalue
of Hr is Er = 兩m兩 + 2, and E = 2n⬘ + 兩m⬘兩 + 1 + Er. Thus, the
ground state 共having m = m⬘ = 0 and n = n⬘ = 0兲 for ␭ = 1 is
given by
ជ ,rជ兲 = D共r + a兲e−共r2+R2兲/2 =
⌿0共R
D
冑2a兲e−共r21+r22兲/2 ,
冑2 共r12 +
with D being a 共new兲 normalization constant.
Observe that this function has a cusp at r = 0, i.e., at the
origin x = y = 0 关where we have introduced Cartesian coordi-
nates rជ = 共x , y兲 for the relative coordinate兴. Indeed, the partial
derivatives ⳵x␺0,0 and ⳵y␺0,0 are not continuous there, and ⌿0
has no partial derivatives 共in the distributional sense, see the
Appendix兲 of second order. The cusp stems from the famous
“cusp condition,” which in simple terms states that, for a
nonvanishing wave function at r12 = 0, the Coulomb diver-
gence must be compensated by a similar divergence in the
Laplacian.22,23 This is only possible if the wave function has
兩cn兩 = o共n−共k+1+⑀兲/2兲. 共2.28兲
Here, k is the number of times ⌿ may be differentiated
共2.24兲 weakly, i.e., ⌿ 苸 Hk共R2兲, and ⑀ 苸 关0 , 1兲 is a constant. For the
function ⌿0 we have k = 1. This kind of estimate directly tells
us that an approximation using only a few HO eigenfunc-
tions necessarily will give an error depending directly on the
smoothness k.
We comment that for higher 兩m兩 the eigenstates will still
have cusps, albeit in the higher derivatives.22 Indeed, we
have weak derivatives of order 兩m兩 + 1, as can easily be de-
duced by operating on ␺0,m with ⳵x and ⳵y. Moreover, recall
that 兩m兩 = 1 is the S = 1 ground state, which then will have
coefficients decaying faster than the S = 0 ground state. More-
over, there will be excited states, i.e., states with 兩m兩 ⬎ 1, that
also have more quickly decaying coefficients 兩cn兩. This will
be demonstrated numerically in Sec. V.
In fact, Hoffmann-Ostenhof et al.22 showed that near r12
= 0, for arbitrary ␭ any local solution ⌿ of 共H − E兲⌿ = 0 has
the form
⌿共␰兲 = 储␰储m P 冉 冊
␰
储␰储
共1 + a储␰储兲 + O共储␰储m+1兲, 共2.29兲

a cusp. where ␰ = 共rជ1 , r2兲 苸 R4, and where P, deg共P兲 = m, is a hyper-

On the other hand, the nonsmooth function ⌿0共R ជ , rជ兲 is to
be expanded in the HO eigenfunctions, e.g., Fock-Darwin
orbitals. 共Recall that the particular representation for the HO
eigenfunctions is immaterial and also whether we use labo-
ratory coordinates rជ1,2 or center-of-mass coordinates R ជ and rជ
since the coordinate change is orthogonal.兲 For m = 0, we
have
spherical harmonic 共on S3兲, and where a is a constant. This
also generalizes to arbitrary N, cf. Sec. III D. From this rep-
resentation, it is manifest, that ⌿ 苸 Hm+1共R4兲, i.e., ⌿ has
weak derivatives of order m + 1. We discuss these results fur-
ther in Sec. III D.
III. APPROXIMATION PROPERTIES OF HERMITE

⌽n,0
FD
共r兲 = 冑 2
␲
2
Ln共r2兲e−r /2 , 共2.25兲
SERIES
A. Hermite functions in one dimension

using the fact that these are independent of ␪. Thus, In this section, we consider some formal mathematical
propositions whose proofs are given in the Appendix, and
⬁
discuss their importance for expansions in HO basis func-
⌿0共rជ兲 = ⌽0,0
FD
共R兲u0,0共r兲 = ⌽0,0
FD
共R兲 兺
n=0
cn⌽n,0
FD
共r兲, 共2.26兲 tions.
The first proposition considers the one-dimensional case,
The functions ⌽n,0 FD
共r兲 are very smooth, as is seen by noting and the second considers general multidimensional expan-
that Ln共r 兲 = Ln共x2 + y 2兲 is a polynomial in x and y, while
2 sions. The treatment for one-dimensional Hermite functions
u0,0共r兲 = u0,0共冑x2 + y 2兲, so Eq. 共2.26兲 is basically approximat- is similar, but not equivalent to, that given by Boyd25 and
ing a square root with a polynomial. Hille.26
Consider then a truncated expansion ⌿0,R 苸 PR共R2兲, such We stress that the results are valid for any given wave
as the one obtained with the CI or coupled cluster method.24 function—not only eigenfunctions of quantum dot
In general, this is different from PR⌿0, which is the best Hamiltonians—assuming only that the wave function decays
approximation of the wave function in PR共R2兲. In any case, exponentially as 兩x兩 → ⬁. In the Appendix, more general con-
this expansion, consisting of the R + 1 terms such as those of ditions are also considered.
Eq. 共2.26兲 is a very smooth function. Therefore, the cusp at The results are stated in terms of weak differentiability of
r = 0 cannot be well approximated. the wave function, which is a generalization of the classical
In Sec. III C, we will show that the smoothness properties notion of a derivative. The space Hk共R兲 傺 L2共R兲 is roughly
of the wave function ⌿ is equivalent to a certain decay rate defined as the 共square-integrable兲 functions ␺共x兲 having k
of the coefficients cn in Eq. 共2.26兲 as n → ⬁. In this case, we 共square-integrable兲 derivatives ⳵mx ␺共x兲 and 0 ⱕ m ⱕ k. Corre-
will show that spondingly, the space Hk共Rn兲 傺 L2共Rn兲 consists of the func-
tions whose partial derivatives of total order ⱕk are square
⬁
integrable. For wave functions of electronic systems, it turns
兺 nk兩cn兩2 ⬍ + ⬁
n=0
共2.27兲 out that k times continuous differentiability implies k + 1
times weak differentiability.22 The order k of differentiability
so that is not always known, but an upper or lower bound can often

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HARMONIC OSCILLATOR EIGENFUNCTION EXPANSIONS,… PHYSICAL REVIEW B 80, 045321 共2009兲

be found through analysis. It is however important, that the ⬁

Coulomb singularity implies that k is finite. 兺␣ 兩␣兩k兩c␣兩2 = 兺 rk p共r兲⬍ + ⬁. 共3.8兲

For the one-dimensional case, we have the following r=0
proposition: Again, we notice that the latter implies that
Proposition 1 共Approximation in one dimension兲.
Let k ⱖ 0 be a given integer. Let ␺ 苸 L2共R兲 be exponen- p共r兲 = o共r−共k+1兲兲. 共3.9兲
tially decaying as 兩x兩 → ⬁ and given by
Moreover, for the shell-truncated Hilbert space PR, the ap-
⬁ proximation error is given by

冉兺 冊
␺共x兲 = 兺 cn␾n共x兲, 共3.1兲 ⬁ 1/2
n=0
储共1 − P兲␺储 = p共r兲 . 共3.10兲
where ␾n共x兲 is given by Eq. 共2.5兲. Then ␺ 苸 Hk共R兲 if and r=R+1
only if In applications, we often observe a decay of nonintegral
⬁ order; i.e., there exists an ⑀ 苸 关0 , 1兲 such that we observe
兺
n=0
nk兩cn兩2 ⬍ ⬁. 共3.2兲 p共r兲 = o共r−共k+1+⑀兲兲. 共3.11兲
This does not, of course, contradict the results. To see this,
We notice that the latter implies that
we observe that if ␺ 苸 Hk共Rn兲 but ␺ 苸 Hk+1共Rn兲, then p共r兲
兩cn兩 = o共n−共k+1兲/2兲, 共3.3兲 must decay at least as fast as o共r−共k+1兲兲 but not as fast as
o共r−k+2兲. Thus, the actual decay exponent can be anything
which shows that the more ␺共x兲 can be differentiated, the inside the interval 关k + 1 , k + 2兲.
faster the coefficients will fall off as n → ⬁. Moreover, let Consider also the case where ␺ 苸 Hk共Rn兲 for every k, i.e.,
␺R = PR␺ = 兺n=0
R
cn␾n. Then we can differentiate it 共weakly兲 as many times we like. Then

冉兺 冊 ⬁ 1/2
p共r兲 decays faster than r−共k+1兲, for any k ⱖ 0, giving so-called
exponential convergence of the Hermite series. Hence, func-
储 ␺ − ␺ R储 = 兩cn兩 2
, 共3.4兲 tions that are best approximated by Hermite series are rap-
n=R+1
idly decaying and very smooth functions ␺. This would be
which gives an estimate of how well a finite basis of Hermite the case for the quantum dot eigenfunctions if the interpar-
functions will approximate ␺共x兲 in the norm. We already ticle interactions were nonsingular.
notice that for low k = 2, which is typical, the coefficients fall
off as o共n−3/2兲, which is rather slowly. B. Many-body wave functions
In the general n-dimensional case, the wave function ␺
苸 L2共Rn兲 has an expansion in the n-dimensional Hermite We now discuss N-body eigenfunctions of the HO in d
functions ⌽␣共x兲 and ␣ 苸 In given by dimensions, including spin, showing that we may identify
the expansion of such with 2N expansions in Hermite func-
␺共x兲 = 兺 c␣⌽␣共x兲 = 兺 c␣1¯␣n␾␣1共x1兲 ¯ ␾␣n共xn兲. tions in n = Nd dimensions, i.e., 2N expansions in HO eigen-
␣ ␣1¯␣n functions of imagined spinless particles in n = Nd dimen-
sions. Each expansion corresponds to a different spin
In order to obtain useful estimates on the error, we need to configuration.
define the shell weight p共R兲 by the overlap of ␺共x兲 with the Each particle k = 1 , . . . , N has both spatial degrees of free-
single shell SR, i.e., dom rជk 苸 Rd and a spin coordinate ␶k 苸 兵⫾1其, corresponding
to the z-projection Sz = ⫾ ប2 of the electron spin. The configu-
p共R兲 = 储P共SR兲␺储2 = 兺 兩c␣兩2 , 共3.5兲 ration space can thus be taken as two copies X of Rd; one for
␣,兩␣兩=R
each spin value, i.e., X = Rd ⫻ 兵⫾1其 and xk = 共rជk , ␶k兲 苸 X are
where P共SR兲 is the projection onto the shell. Thus, the coordinates of particle k.
For a single particle with spin, the Hilbert space is now
⬁ L2共X兲, with basis functions given by
储␺储2 = 兺 p共R兲. 共3.6兲
R=0 ⌽̂i共x兲 = ⌽␣共rជ兲␹␴共␶兲, 共3.12兲
For the one-dimensional case, we of course have p共R兲 where i = i共␣ , ␴兲 is a new generic index and where ␹␴ is a
= 兩cR兩2. basis function for the spinor space C2.
Proposition 2 共Approximation in n dimensions兲. Ignoring the Pauli principle for the moment, the N-body
Let ␺ 苸 L2共Rn兲 be exponentially decaying as 储x储 → ⬁ and Hilbert space is now given by
given by
H共N兲 = L2共X兲N ⬅ L2共RNd兲 丢 共C2兲N , 共3.13兲
␺共x兲 = 兺 c␣⌽␣共x兲. 共3.7兲
␣
i.e., each wave function ␺ 苸 H共N兲 is equivalent to 2N spin-
component functions ␺共␴兲 苸 L2共RNd兲 and ␴ = 共␴1 , . . . , ␴N兲
Then ␺ 苸 Hk共Rn兲 if and only if 苸 兵⫾1其N. We have

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␺共x1, . . . ,xN兲 = 兺 ␺共␴兲共␰兲␹␴共␶兲,

R
␰ ⬅ 共rជ1, . . . ,rជN兲, 共3.14兲
␴ 储PR␺储2 = 兺 p共r兲. 共3.21兲
r=0
where ␶ = 共␶1 , . . . , ␶N兲, and where ␹␴共␶兲 = ␦␴,␶ are basis func-
N As should be clear now, studying approximation of Hermite
tions for the N-spinor space C2 , being eigenfunctions for Sz,
functions in arbitrary dimensions automatically gives the
i.e., corresponding to a given configuration of the N spins.
corresponding many-body HO approximation properties
The ␴th component function ␺共␴兲共␰兲 苸 L2共RNd兲 is a func-
since the many-body eigenfunctions can be seen as 2N com-
tion of Nd variables, and by considering the Nd-dimensional
ponent functions and since the shell-truncated Hilbert space
HO as the sum of N HOs in d dimensions, it is easy to see
transfers to a many-body setting in a natural way.
that a basis for the L2共RNd兲 is given by the functions
⌽␤共␰兲 ⬅ ⌽␣1共rជ1兲 ¯ ⌽␣N共rជN兲 共3.15兲 C. Two electrons revisited

where ␰ = 共rជ1 , . . . , rជN兲, and where ␤ = 共␣1 , . . . , ␣N兲 is an We return to the exact solutions of the two-electron quan-
Nd-component multi-index. Correspondingly, a basis for the tum dot considered in Sec. II C. Recall, that the wave func-
complete space H共N兲 = L2共X兲N is given by the functions tions were on the form

⌽̂i1¯iN共␰, ␶兲 ⬅ ⌽␣1共rជ1兲 ¯ ⌽␣N共rជN兲␹␴共␶兲, 共3.16兲 ␺共r, ␪兲 = eim␪ f共r兲, 共3.22兲

where f共r兲 decayed exponentially fast as r → ⬁. Assume now
where ik = i共␣k , ␴k兲. Notice, that the HO energy and hence the
that ␺ 苸 Hk共R2兲, i.e., that all partial derivatives of ␺ of order
shell number 兩␤兩 only depends on ␤ = 共␣1 , . . . , ␣N兲.
k exists in the weak sense, viz.,
The functions ␺共␴兲 may be expanded in the functions ⌽␤,
y ␺ 苸 L 共R 兲,
⳵xj⳵k−j 0 ⱕ j ⱕ k, 共3.23兲
i.e., 2 2

␺ 共␴兲共 ␰ 兲 = 兺 c␤共␴兲⌽␤共␰兲 = 兺 共␴兲

c␣1¯␣N⌽␣1共rជ1兲 ¯ ⌽␣N共rជN兲, where x = r cos共␪兲 and y = r sin共␪兲. Then, by Lemma 4 in the
␤ ␣1¯␣N Appendix, 共a†x 兲 j共a†y 兲k−j␺ 苸 L2共R2兲 for 0 ⱕ j ⱕ k as well.
The function ␺共r , ␪兲 was expanded in Fock-Darwin orbit-
and we define the ␴th shell weight p共␴兲共r兲 as before, i.e.,
als, viz.,
p共␴兲共r兲 ⬅ 兺 兩c␤共␴兲兩2 . 共3.17兲 ⬁
兩␤兩=r
␺共r, ␪兲 = 兺 cn⌽n,m
FD
共r, ␪兲. 共3.24兲
n=0
We may then apply the analysis from Sec. III A to each of
the spin-component functions and note that the total shell Recall, that the shell number N for ⌽n,m FD
was given by
weight is N = 2n + 兩m兩. Thus, the shell weight p共N兲 is in this case simply
p共r兲 ⬅ 兺
i1¯iN
具⌽̂i1¯iN, ␺典␦兩␤兩,r = 兺 p共␴兲共r兲
␴
共3.18兲 p共N兲 = 兩c共N−兩m兩兲/2兩2, N ⱖ 兩m兩, 共3.25兲
and p共N兲 = 0 otherwise. From Proposition 2, we have
since the shell number 兩␤兩 = 兺兩␣k兩 does not depend on the
⬁
spin configuration of the basis function.
Including the Pauli principle to accommodate proper 兺 Nk p共N兲 ⬍ + ⬁, 共3.26兲
wave-function symmetry does not change these consider- N=兩m兩

ations. The basis functions ⌽̂i1¯iN are antisymmetrized to which yields

become Slater determinants ⌿i1¯iN 共see, for example, Ref.
兩cn兩 = o共n−共k+1+⑀兲/2兲, 0 ⱕ ⑀ ⬍ 1, 共3.27兲
27 for details兲, which is equivalent to consider the projection
HAS共N兲 = PASH共N兲 of the unsymmetrized space onto the an- as claimed in Sec. II C.
tisymmetric subspace. Moreover, the projections PR and PAS
commute so that the shell-truncated space is given by D. Smoothness properties of many-electron wave functions

再
PAS,R = span ⌿i1,. . .,iN:i1 = i ⬍ ¯ ⬍ iN, 兺k 兩␣k兩 ⱕ R 冎 , Let us mention some results, mainly due to Hoffmann-
Ostenhof et al.,22,28 concerning smoothness of many-electron
共3.19兲 wave functions. Strictly speaking, their results are valid only
in d = 3 spatial dimensions since the Coulomb interaction in
which is precisely the computational basis used in many CI d = 2 dimensions fails to be a Kato potential, the definition of
calculations. 共See however also the discussion in Sec. IV.兲 which is quite subtle and out of the scope for this article.28
We stress that PAS,R is independent of the actual one-body On the other hand, it is reasonable to assume that the results
HO eigenfunctions used. The shell weight of ␺ 苸 HAS共X兲 is will still hold true since the analytical results of the N = 2
now given by case is very similar in the d = 2 and d = 3 cases: the eigen-
functions decay exponentially with the same cusp singulari-
p共r兲 = 兺
i1¯iN
具⌿i1¯iN, ␺典␦兩␤共i1¯iN兲兩,r , 共3.20兲 ties at the origin.19,20
Consider the Schrödinger equation 共H − E兲␺共␰兲 = 0, where
and ␰ = 共␰1 , ¯ , ␰Nd兲 = 共rជ1 , ¯ , rជN兲 苸 RNd and where ␺共␰兲 is only

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HARMONIC OSCILLATOR EIGENFUNCTION EXPANSIONS,… PHYSICAL REVIEW B 80, 045321 共2009兲

assumed to be a solution locally. 共A proper solution is of
course also a local solution.兲 Recall that ␺ has 2N spin com-
ponents ␺共␴兲. Define a coalesce point ␰CP as a point where at
least two particles coincide, i.e., rជ j = rជᐉ and j ⫽ ᐉ. Away from
the set of such points, ␺共␴兲共␰兲 is real analytic since the inter-
action is real analytic there. Near a ␰CP, the wave function
has the form
␺共␴兲共␰ + ␰CP兲 = rk P共␰/r兲共1 + ar兲 + O共rk+1兲, 共3.28兲
where r = 储␰储, P is a hyperspherical harmonic 共on the sphere
SNd−1兲 of degree k = k共␰CP兲, and where a is a constant. It is
immediately clear that ␺共␴兲共␰兲 is k + 1 times weakly differen-
tiable in a neighborhood of ␰CP. However, at K-electron coa-
lesce points, i.e., at points ␰CP where K different electrons
coincide, the integer k may differ. Using exponential decay
of a proper eigenfunction, we have ␺共␴兲 苸 Hmin共k兲+1共RNd兲.
Hoffmann-Ostenhof et al.22,28 also showed that symmetry re-
strictions on the spin components due to the Pauli principle
induces an increasing degree k of the hyperspherical har-
monic P, generating even higher order of smoothness. A gen-
eral feature is that the smoothness increases with the number
of particles.
However, their results in this direction are not general
enough to ascertain the minimum of the values for k for a
given wave function, although we feel rather sure that such
an analysis is possible. Suffice it to say that the results are
clearly visible in the numerical calculations in Sec. V.
Another interesting direction of research has been under-
taken by Yserentant,29 who showed that there are some very
high order mixed partial derivatives at coalesce points. It
seems unclear, though, if this can be exploited to improve the
instead of the global shell number 共or energy兲 is also
common.6,8 For obvious reasons, PR共N兲 is often referred to
as an “energy cut space,” while MR共N兲 is referred to as a
“direct product space.”
As in Sec. III A, PR is the orthogonal projector onto the
model space PR共N兲. We also define QR = 1 − PR as the projec-
tor onto the excluded space PR共N兲⬜. The discrete eigenvalue
problem is then
共PRHPR兲␺h,k = Eh,k␺h,k, k = 1, . . . ,kmax . 共4.3兲
The CI method becomes, in principle, exact as R → ⬁.
Indeed, a widely used name for the CI method is “exact
diagonalization,” being somewhat a misnomer as only a very
limited number of degrees of freedom per particle are
achievable.
It is clear that
PR共N兲 傺 MR共N兲 傺 PNR共N兲 共4.4兲
so that studying the convergence in terms of PR共N兲 is suffi-
cient. In our numerical experiments we therefore focus on
the energy cut model space. A comparison between the con-
vergence of the two spaces is, on the other hand, an interest-
ing topic for future research.
Using the results in Refs. 30 and 33 for nondegenerate
eigenvalues for simplicity, we obtain an estimate for the error
in the numerical eigenvalue Eh as
Eh − E ⱕ 关1 + ␯共R兲兴共1 + K␭兲具␺,QRT␺典, 共4.5兲
where K is a constant, and where ␯共R兲 → 0 as R → ⬁. Using
T⌽␤ = 共Nd / 2 + 兩␤兩兲⌽␤ and Eq. 共3.8兲, we obtain

冉 冊
CI calculations further. ⬁
Nd
具␺,QRT␺典 = 兺
r=R+1 2
+ r p共r兲. 共4.6兲
IV. CONFIGURATION-INTERACTION METHOD
Assume now, that ␺共␴兲 苸 Hk共RNd兲 for all ␴ so that according
A. Convergence analysis using HO eigenfunction basis to proposition 2, we will have
The basic problem is to determine a few eigenvalues and ⬁
eigenfunctions of the Hamiltonian H in Eq. 共2.15兲, i.e.,
兺 rk p共r兲 ⬍ + ⬁ 共4.7兲
H ␺ k = E k␺ k, k = 1, . . . ,kmax . 共4.1兲 r=0

The CI method consists of approximating eigenvalues of H
with those obtained by projecting the problem onto a finite-
dimensional subspace Hh 傺 H共N兲. As such, it is an example
of the Ritz-Galerkin variational method.30,31 We comment
that the convergence of the Ritz-Galerkin method is not sim-
ply a consequence of the completeness of the basis
functions.30 We will analyze the CI method when the model
space is given by
implying that rp共r兲 = o共r−k兲. We then obtain, for k ⬎ 1,
具␺,共1 − PR兲T␺典 = o共R−共k−1兲兲 + o共R−k兲. 共4.8兲
For k = 1 共which is the worst case兲, we merely obtain conver-
gence, 具␺ , 共1 − PR兲T␺典 → 0 as R → ⬁. We assume, that R is
sufficiently large, so that the o共R−k兲 term can be neglected.
Again, we may observe a slight deviation from the decay,
and we expect to observe eigenvalue errors on the form

再
Hh = PRHAS共N兲 = PR共N兲 = span ⌿i1,. . .,iN: 兺 兩␣k兩 ⱕ R ,
k
冎 where 0 ⱕ ⑀ ⬍ 1.
Eh − E ⬃ 共1 + K␭兲R−共k−1+⑀兲 , 共4.9兲

used in Refs. 10 and 32, for example, although other spaces As for the eigenvector error 储␺h − ␺储 共recall that ␺h
also are common. 共We drop the subscript “AS” from now ⫽ PR␺兲, we mention that
on.兲 The space
储␺h − ␺储 ⱕ 关1 + ␩共R兲兴关共1 + K␭兲具␺,共1 − PR兲T␺典兴1/2 ,
MR共N兲 ª span兵⌿i1,. . .,iN:max兩␣k兩 ⱕ R其, 共4.2兲
k 共4.10兲
i.e., a cut in the single-particle shell numbers 共or energy兲 where ␩共R兲 → 0 as R → ⬁.

045321-7
SIMEN KVAAL
B. Effective interaction scheme
Effective interactions have a long tradition in nuclear
physics, where the bare nuclear interaction is basically un-
known and highly singular and where it must be renormal-
ized and fitted to experimental data.3 In quantum chemistry
and atomic physics, the Coulomb interaction is of course
well known so there is no intrinsic need to formulate an
effective interaction. However, in lieu of the in general low
order of convergence implied by Eq. 共4.9兲, we believe that
HO-based calculations such as the CI method in general may
benefit from the use of effective interactions.
A complete account of the effective interaction scheme
outlined here is out of scope for the present article, but we
refer to Refs. 2, 11, and 34–36 for details as well as numeri-
cal algorithms.
Recall, that the interaction is given by
N N
␭ We comment that unlike the bare Coulomb interaction,
U = 兺 C共i, j兲 = 兺 , 共4.11兲
i⬍j i⬍j 储rជi − rជ j储
a sum of fundamental two-body interactions. For the N = 2
problem we have in principle the exact solution since Hamil-
tonian 共2.19兲 can be reduced to a one-dimensional radial
equation, e.g., the eigenproblem of Hr defined in Eq. 共2.21兲.
This equation may be solved to arbitrarily high precision
using various methods, for example using a basis expansion
in generalized half-range Hermite functions.37 In nuclear
physics, a common approach is to take the best two-body CI
calculations available, where R = O共103兲, as “exact” for this
purpose.
We now define the effective Hamiltonian for N = 2 as a
Hermitian operator Heff defined only within PR共N = 2兲 that
gives K = dim关PR共N = 2兲兴 exact eigenvalues Ek of H, and K
approximate eigenvectors ␺eff,k. Of course, there are infi-
nitely many choices for the K eigenpairs, but by treating U
= ␭ / r12 as a perturbation, and “following” the unperturbed
HO eigenpairs 共␭ = 0兲 through increasing values of ␭, one
makes the eigenvalues unique.2,38 The approximate eigen-
vectors ␺eff,k 苸 PR共N = 2兲 are chosen by minimizing the dis-
tance to the exact eigenvectors ␺k 苸 H共N = 2兲 while retaining
orthonormality.35 This uniquely defines Heff for the two-body
system. In terms of matrices, we have
Heff = Ũdiag共E1, . . . ,EK兲Ũ† , 共4.12兲
where X and Y are unitary matrices defined as follows. Let U
be the K ⫻ K matrix whose kth column is the coefficients of
PR␺k. Then the singular value decomposition of U can be
written as
U = X ⌺ Y†, 共4.13兲
where 兺 is diagonal. Then,
Ũ ª XY † . 共4.14兲
The columns of Ũ are the projections PR␺k “straightened
out” to an orthonormal set. Equation 共4.12兲 is simply the
spectral decomposition of Heff. Although different in form
than most implementations in the literature 共e.g., Ref. 11兲, it
is equivalent.
045321-8
PHYSICAL REVIEW B 80, 045321 共2009兲
The effective two-body interaction Ceff共i , j兲 is now given
by
Ceff共1,2兲 ª Heff − PRTPR , 共4.15兲
which is defined only within PR共N = 2兲.
The N-body effective Hamiltonian is defined by
N
Heff ª PRTPR + 兺 Ceff共i, j兲, 共4.16兲
i⬍j
where PR projects onto PR共N兲, and thus Heff is defined only
within PR共N兲. The diagonalization of Heff共N兲 is equivalent to
a perturbation technique where a certain class of diagrams is
summed to infinite order in the full problem.34 In implemen-
tations, Eqs. 共4.12兲 and 共4.16兲 are treated in COM coordi-
nates, utilizing block diagonality of both H and Heff; see Ref.
36 for details.
the effective two-body interaction Ceff corresponds to a non-
local potential due to the “straightening out” of truncated
eigenvectors. Rigorous mathematical treatment of the con-
vergence properties of the effective interaction is, to the au-
thor’s knowledge, not available. Effective interactions have,
however, enjoyed great success in the nuclear physics com-
munity, and we strongly believe that we soon will see suffi-
cient proof of the improved accuracy with this method. In-
deed, in Sec. V we see clear evidence of the accuracy boost
when using an effective interaction.
V. NUMERICAL RESULTS
A. Code description
We now present numerical results using the full
configuration-interaction method for N = 2 – 5 electrons in d
= 2 dimensions. We will use both the “bare” Hamiltonian
H = T + U and effective Hamiltonian 共4.16兲.
Since the Hamiltonian commutes with angular momentum
Lz, the latter taking on eigenvalues M 苸 Z, the Hamiltonian
matrix is block diagonal. 共Recall that the Fock-Darwin orbit-
als ⌽n,m
FD
are eigenstates of Lz with eigenvalue m, so each
Slater determinant has eigenvalue M = 兺k=1 N
mk.兲 Moreover,
the calculations are done in a basis of joint eigenfunctions
for total electron spin S2 and its projection Sz as opposed to
the Slater determinant basis used for convergence analysis.
Such basis functions are simply linear combinations of Slater
determinants within the same shell and further reduce the
dimensionality of the Hamiltonian matrix.8 The eigenfunc-
tions of H are thus labeled with the total spin S = 0 , 1 , . . . , N2
for even N and S = 21 , 23 , . . . , N2 for odd N, as well as the total
angular momentum M = 0 , 1 , . . .. 共−M produce the same ei-
genvalues as M, by symmetry.兲 We thus split PR共N兲 共or
MR共N兲兲 into invariant subspaces PR共N , M , S兲共MR共N , M , S兲兲
and perform computations solely within these.
The calculations were carried out with a code similar to
that described by Rontani et al. in Ref. 8. Table I shows
comparisons of the present code with that of Table IV of Ref.
8 for various parameters using the model space
MR共N , M , S兲. Table I also shows the case ␭ = 1, N = 2, M
HARMONIC OSCILLATOR EIGENFUNCTION EXPANSIONS,… PHYSICAL REVIEW B 80, 045321 共2009兲

TABLE I. Comparison of current code and Ref. 8. Figures from the latter have varying number of
significant digits. We include more digits from our own computation for reference.

R=5 R=6 R=7

N ␭ M 2S Current Ref. 8 Current Ref. 8 Current Ref. 8

2 1 0 0 3.013626 3.011020 3.009236

2 0 0 3.733598 3.7338 3.731057 3.7312 3.729324 3.7295
1 2 4.143592 4.1437 4.142946 4.1431 4.142581 4.1427
3 2 1 1 8.175035 8.1755 8.169913 8.166708 8.1671
4 1 1 11.04480 11.046 11.04338 11.04254 11.043
0 3 11.05428 11.055 11.05325 11.05262 11.053
4 6 0 0 23.68944 23.691 23.65559 23.64832 23.650
2 4 23.86769 23.870 23.80796 23.80373 23.805
5 2 0 5 21.15093 21.15 21.13414 21.13 21.12992 21.13
4 0 5 29.43528 29.44 29.30898 29.31 29.30251 29.30

= 0, and S = 0, whose exact lowest eigenvalue is E0 = 3; cf.
Sec. II C. We note that there are some discrepancies between
the results in the last digits of the results of Ref. 8. The
spaces MR共N兲 were identical in the two approaches; i.e., the
number of basis functions and the number of nonzero matrix
elements produced are crosschecked and identical.
We have checked that the code also reproduces the results
of Refs. 9, 10, and 39, using the PR共N , M , S兲 spaces. Our
code is described in detail elsewhere36 where it is also dem-
onstrated that it reproduces the eigenvalues of an analytically
solvable N-particle system40 to machine precision.
B. Experiments
For the remainder, we only use the energy cut spaces
PR共N , M , S兲. Figure 2 shows the development of the lowest
eigenvalue E0 = E0共N , M , S兲 for N = 4, M = 0 , 1 , 2 and S = 0 as
function of the shell truncation parameter R, using both
Hamiltonians H and Heff. Apparently, the effective interac-
tion eigenvalues provide estimates for the ground-state ei-
genvalues that are better than the bare interaction eigenval-
ues. This effect is attenuated with higher N, due to the fact
that the two-electron effective Coulomb interaction does not
take into account three- and many-body effects which be-
come substantial for higher N.
We take the Heff eigenvalues as “exact” and graph the
relative error in E0共N , M , S兲 as function of R on a logarith-
mic scale in Fig. 3, in anticipation of the relation
as before, leading to artifacts for the largest values of R due
to the fact that there is a finite error in the best estimates for
the eigenvalues. However, in all cases there are clear, linear
regions, in which we estimate the slope ␣. In all cases, the
slope can be seen to decrease by at least ⌬␣ ⬇ −1 compared
to Fig. 3, indicating that the effective interaction indeed ac-
celerates the CI convergence by at least an order of magni-
tude. We also observe, that the relative errors are improved
by an order of magnitude or more for the lowest values of R
shown, indicating the gain in accuracy when using small
model spaces with the effective interaction.
Notice, that for symmetry reasons only even 共odd兲 R for
even 共odd兲 M yields increases in basis size
dim关PR共N , M , S兲兴, so only these values are included in the
plots. To overcome the limitations of the two-body effective
interaction for higher N, an effective three-body interaction
could be considered, and is hotly debated in the nuclear
physics community. 共In nuclear physics, there are also more
complicated three-body effective forces that need to be
included.41兲 However, this will lead to a huge increase in
14.6
14.5
14.4
14.3
14.2
E0

14.1
ln共Eh − E兲 ⬇ C + ␣ ln R, ␣ = − 共k − 1 + ⑀兲. 共5.1兲
14

The graphs show straight lines for large R, while for small R 13.9
there is a transient region of nonstraight lines. For N = 5,
however, ␭ = 2 is too large a value to reach the linear regime 13.8

for the range of R available, so in this case we chose to plot 13.7

the corresponding error for the very small value ␭ = 0.2, 13.6
showing clear straight lines in the error. The slopes are more 6 8 10 12 14 16 18 20 22
R
or less independent of ␭, as observed in different calcula-
tions. FIG. 2. Eigenvalues for N = 4, S = 0, and ␭ = 2 as function of R
In Fig. 4 we show the corresponding graphs when using for H 共solid兲 and Heff 共dashed兲. M = 0,1, and 2 are represented by
the effective Hamiltonian Heff. We estimate the relative error squares, circles, and stars, respectively.

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Relative error for N=2, λ = 2 Relative error for N=3, λ=2

1 −1
10 10
M=0, S=1, α = −1.2772
M=0, S=0, α = −1.0477
0 M=0, S=3, α = −2.1716
10 M=0, S=2, α = −2.1244 M=2, S=1, α = −1.3093
M=3, S=0, α = −3.1749 −2 M=2, S=3, α = −2.5417
−1 10
10 M=3, S=2, α = −4.0188

Relative error
Relative error

−2
10
−3
10
−3
10

−4
10
−4
10
−5
10

−6
10 −5
10
6 8 10 12 14 16 18 20 6 8 10 12 14 16 18 20
(a) R (b) R

Relative error for N=4, λ = 2 Relative error for N=5, λ = 0.2

−1 −2
10 10
M=0, S=0, α = −1.4233 M=0, S=1, α = −1.5150
M=0, S=4, α = −2.8023 M=0, S=5, α = −3.6563
M=3, S=2, α = −1.5327 M=3, S=1, α = −1.8159
−2 M=3, S=4, α = −3.2109 M=3, S=5, α = −4.2117
10
−3
10
Relative error

Relative error

−3
10

−4
10
−4
10

6 8 10 12 14 16 18 20 6 8 10 12 14 16 18 20
(c) R (d) R

FIG. 3. Plot of relative error using the bare interaction for various N, M, and S. Clear o共R␣兲 dependence in all cases.

memory consumption due to extra nonzero matrix elements.
At the moment, there are no methods available that can gen-
erate the exact three-body effective interaction with suffi-
cient precision.
We stress that the relative error decreases very slowly in
general. It is a common misconception, that if a number of
digits of E0共N , M , S兲 is unchanged between R and R + 2, then
these digits have converged. This is not the case, as is easily
seen from Fig. 3. Take for instance N = 4, M = 0 and S = 0, and
␭ = 2. For R = 14 and R = 16 we have E0 = 13.844 91 and E0
= 13.841 53, respectively, which would give a relative error
estimate of 2.4⫻ 10−4, while the correct relative error is
1.3⫻ 10−3.
The slopes in Fig. 3 vary greatly, showing that the eigen-
functions indeed have varying global smoothness, as pre-
dicted in Sec. III D. For 共N , M , S兲 = 共5 , 3 , 5 / 2兲, for example,
␣ ⬇ −4.2, indicating that ␺ 苸 H5共R10兲. It seems, that higher S
gives higher k, as a rule of thumb. Intuitively, this is because
the Pauli principle forces the wave function to be zero at
coalesce points, thereby generating smoothness.
VI. DISCUSSION AND CONCLUSION
We have studied approximation properties of Hermite
functions and harmonic oscillator eigenfunctions. This in
turn allowed for a detailed convergence analysis of numeri-
cal methods such as the CI method for the parabolic quantum
dot. Our main conclusion is, that for wave functions ␺
苸 Hk共Rn兲 falling off exponentially as 储x储 → ⬁, the shell-
weight function p共r兲 decays as p共r兲 = o共r−k−1兲. Applying this
to the convergence theory of the Ritz-Galerkin method, we
obtained estimate 共4.5兲 for the error in the eigenvalues. A
complete characterization of the upper bound on the differ-
entiability k, i.e., in ␺共s兲 苸 Hk, as well as a study of the con-
stant K in Eq. 共4.9兲, would complete our knowledge of the
convergence of the CI calculations.
We also demonstrated numerically that the use of a two-
body effective interaction accelerates the convergence by at
least an order of magnitude, which shows that such a method
should be used whenever possible. On the other hand, a rig-
orous mathematical study of the method is yet to come.
Moreover, we have not investigated to what extent the in-

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Relative error for N=2, λ = 2 Relative error for N=3, λ = 2

1
10
0 M=0, S=0, Ueff M=0, S=1, U , α = −4.1735
10 eff
M=0, S=2, U 0 M=0, S=3, U , α = −4.7914
eff 10 eff
M=3, S=0, U M=3, S=1, U , α = −4.4535
eff eff
M=3, S=2, Ueff −1
10 M=3, S=3, U , α = −4.7521
eff

−5 −2
10

Relative error
10
Relative error

−3
10

−4
−10
10
10
−5
10

−6
10

6 8 10 12 14 16 18 20 6 8 10 12 14 16 18 20
(a) R (b) R

Relative error for N=4, λ = 2 Relative error for N=5, λ = 0.2

1 −2
10 10
M=0, S=0, U , α = −4.6093 M=0, S=1, U , α = −3.8123
eff eff
M=0, S=4, U , α = −5.3978 M=0, S=5, Ueff, α = −4.4925
0 eff
10
M=3, S=0, U , α = −4.7816 M=3, S=1, Ueff, α = −3.6192
eff
M=3, S=4, U , α = −6.2366 M=3, S=5, U , α = −5.0544
eff −3 eff
−1 10
10
Relative error

Relative error

−2
10

−4
−3 10
10

−4
10

−5
10
−5
10
6 8 10 12 14 16 18 20 7 9 11 13 15 17 18
(c) R (d) R

FIG. 4. Plot of relative error using an effective interaction for various N, M, and S. Clear o共R␣兲 dependence in all cases, but notice
artifacts when R is large, due to errors in most correct eigenvalues. The R = 5 case does not contain enough data to compute the slopes with
sufficient accuracy.

crease in convergence is independent of the interaction
strength ␭. This, together with a study of the accuracy of the
eigenvectors, is an obvious candidate for further investiga-
tion.
The theory and ideas presented in this article should in
principle be universally applicable. In fact, Figs. 1–3 of Ref.
11 clearly indicate this, where the eigenvalues of 3He as
function of model space size are graphed both for bare and
effective interactions, showing some of the features we have
discussed.
Other interesting future studies would be a direct com-
parison of the direct product model space MR共N兲 and our
energy cut model space PR共N兲. Both techniques are com-
mon, but may have different numerical characteristics. In-
deed, dim关MR共N兲兴 grows much quicker than dim关PR共N兲兴,
while we are uncertain of whether the increased basis size
yields a corresponding increased accuracy.
We have focused on the parabolic quantum dot first be-
cause it requires relatively small matrices to be stored, due to
conservation of angular momentum, but also because it is a
widely studied model. Our analysis is, however, general, and
applicable to other systems as well, e.g., quantum dots
trapped in double wells, finite wells, and so on. Indeed, by
adding a one-body potential V to the Hamiltonian H = T + U
we may model other geometries, as well as adding external
fields.42–44
ACKNOWLEDGMENTS
The author wishes to thank M. Hjorth-Jensen 共CMA兲 for
useful discussions, suggestions, and feedback and also G. M.
Coclite 共University of Bari, Italy兲 for mathematical discus-
sions. This work was financed by CMA through the Norwe-
gian Research Council.
APPENDIX: MATHEMATICAL DETAILS
1. Multi-indices
A very handy tool for compact and unified notation, when
the dimension n of the underlying measure space Rn is a

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SIMEN KVAAL PHYSICAL REVIEW B 80, 045321 共2009兲

parameter, are multi-indices. The set In of multi-indices are 苸 In be a multi-index. If there exists a v 苸 L2共Rn兲 such that,
defined as n tuples of non-negative indices, viz, ␣ for all ␾ 苸 C⬁0 ,
= 共␣1 , . . . , ␣n兲, where ␣k ⱖ 0.
We define several useful operations on multi-indices as
follows. Let u be a formal vector of n symbols. Moreover, let
冕 Rn
共⳵␣␾共␰兲兲␺共␰兲dn␰ = 共− 1兲兩␣兩 冕 Rn
␾共␰兲v共␰兲dn␰ , 共A9兲
␾共␰兲 = ␾共␰1 , ␰2 , . . . , ␰n兲 be a function. Then, define
then ⳵␣␺ ⬅ v 苸 L2 is said to be a weak derivative, or distribu-
兩␣兩 ⬅ ␣1 + ␣2 + ¯ + ␣n , 共A1兲 tional derivative, of ␺. In this way, the weak derivative is
defined in an average sense, using integration by parts.
␣ ! ⬅ ␣1 ! ␣2 ! ¯ ␣n ! , 共A2兲 The weak derivative is unique 共up to redefinition on a set
of measure zero兲, obeys the product rule, chain rule, etc.
␣ ⫾ ␤ ⬅ 共␣1 ⫾ ␤1, . . . , ␣n ⫾ ␤n兲, 共A3兲 It is easily seen that if ␺ has a classical derivative v
苸 L2共Rn兲 it coincides with the weak derivative. Moreover, if
the classical derivative is defined almost everywhere 共i.e.,
u␣ ⬅ u1␣1u2␣2, . . . ,un␣n , 共A4兲 everywhere except for a set of measure zero兲, then ␺ has a
weak derivative.
⳵ ␣1 ⳵ ␣1 ⳵ ␣d The Sobolev space Hk共Rn兲 is defined as the subset of
⳵ ␣␾ 共 ␰ 兲 ⬅ ¯ ␾共␰兲. 共A5兲
⳵␰1␣1 ⳵␰2␣2 ⳵␰d␣1 L 共Rn兲 given by
2

In Eq. 共A3兲, the result may not be a multi-index when we Hk共Rn兲 ⬅ 兵␺ 苸 L2:⳵␣␺ 苸 L2, ∀ ␣ 苸 I n, 兩␣兩 ⱕ k其.
subtract two indices, but this will not be an issue for us. 共A10兲
Notice, that Eq. 共A5兲 is a mixed partial derivative of order
兩␣兩. Moreover, we say that ␣ ⬍ ␤ if and only if ␣ j ⬍ ␤ j for all The Sobolev space is also a Hilbert space with the inner
j. We define ␣ = ␤ similarly. We also define “basis indices” e j product
by 共e j兲 j⬘ = ␦ j,j⬘. We comment, that we will often use the no-
tation ⳵x ⬅ ⳵⳵x and ⳵k ⬅ ⳵␰⳵ k to simplify notation. Thus, 共 ␺ 1, ␺ 2兲 ⬅ 兺 具⳵␣␺1, ⳵␣␺2典, 共A11兲
␣,兩␣兩ⱕk

⳵␣ = 共⳵1␣1, . . . , ⳵n␣n兲,
consistent with Eq. 共A4兲.
2. Weak derivatives and Sobolev spaces
We present a quick summary of weak derivatives and re-
lated concepts needed. The material is elementary and super-
ficial but probably unfamiliar to many readers, so we include
it here. Many terms will be left undefined; if needed, the
reader may consult standard texts, e.g., Ref. 45.
The space L2共Rn兲 is defined as
共A6兲 and this is the main reason why one obtains a unified theory
of partial differential equations using such spaces.
The space Hk共Rn兲 for n ⬎ 1 is a big space. There are some
exceptionally ill-behaved functions there; for example, there
are functions in Hk that are unbounded on arbitrary small
regions but still differentiable. 共Hermite series for such func-
tions would still converge faster than, e.g., for a function
with a jump discontinuity.兲 For our purposes, it is enough to
realize that the Sobolev spaces offer exactly the notion of
derivative we need in our analysis of the Hermite function
expansions.

再
L2共Rn兲 ⬅ ␺:Rn → C: 冕Rn
兩␺共␰兲兩2dn␰ ⬍ + ⬁ , 冎 共A7兲 3. Proofs of propositions
We will now prove the propositions given in Sec. III and
where the Lebesgue integral is more general than the Rie- also discuss these results on mathematical terms. Recall that
mann “limit-of-small-boxes” integral. It is important that we the Hermite functions ␾n 苸 L2共R兲, where n 苸 N0 is a non-
identify two functions ␺ and ␺1 differing only at a set Z negative integer, are defined by
苸 Rn of measure zero. Examples of such sets are points if
n ⱖ 1, curves if n ⱖ 2, and so on, and countable unions of ␾n共x兲 = 共2nn ! 冑␲兲−1/2Hn共x兲e−x /2 ,
2
共A12兲
such. For example, the rationals constitute a set of measure
zero in R. Under this assumption, L2共Rn兲 becomes a Hilbert where Hn共x兲 is the usual Hermite polynomial.
space with the inner product A well-known method for finding the eigenfunctions of
HHO in one dimension involves writing
具 ␺ 1, ␺ 2典 ⬅ 冕Rn
␺1共␰兲ⴱ␺2共␰兲dn␰ , 共A8兲 1
HHO = a†a + ,
2
共A13兲
where the asterisk denotes complex conjugation.
where the ladder operator a is given by
The classical derivative is too limited a concept for the
abstract theory of partial differential equations, including the 1
Schrödinger equation. Let C⬁0 be the set of infinitely differ- a⬅
冑2 共x + ⳵x兲, 共A14兲
entiable functions, which are nonzero only in a ball of finite
radius. Of course, C⬁0 傺 L2共Rn兲. Let ␺ 苸 L2共Rn兲, and let ␣ with Hermitian adjoint a† given by

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1 The significance of the condition a†␺ 苸 L2共R兲 is that the

a† ⬅ 共x − ⳵x兲. 共A15兲 coefficients cn of ␺ must decay faster than for a completely
冑2
arbitrary wave function in L2共R兲. Moreover, a†␺ 苸 L2共R兲 is
The name “ladder operator” comes from the important for- the same as requiring ⳵x␺ 苸 L2共R兲, and x␺ 苸 L2共R兲. Lemma 1
mulas also generalizes this fact for 共a†兲k␺ 苸 L2共R兲, giving success-
fully quicker decay of the coefficients. In all cases, the decay
a␾n共x兲 = 冑n␾n−1共x兲 共A16兲 is expressed in an average sense, through a growing weight
function in a sum, as in Eq. 共A21兲. Since the terms in the
a†␾n共x兲 = 冑n + 1␾n+1共x兲, 共A17兲 sum must converge to zero, this implies a pointwise faster
decay, as stated in Eq. 共A25兲 below.
valid for all n. This can easily be proven by using recurrence We comment here that the partial derivatives must be un-
relation 共2.7兲. By repeatedly acting on ␾0 with a† we gener- derstood in the weak, or distributional, sense: even though ␺
ate every Hermite function, viz., may not be everywhere differentiable in the ordinary sense, it
␾n共x兲 = n!−1/2共a†兲n␾0共x兲. 共A18兲 may have a weak derivative. For example, if the classical
derivative exists everywhere except for a countable set 共and
As Hermite functions constitute a complete orthonormal if it is in L2兲, this is the weak derivative. Moreover, if this
sequence in L2共R兲, any ␺ 苸 L2共R兲 can be written as a series derivative has a jump discontinuity, there are no higher order
in Hermite functions, viz., weak derivatives.
⬁ Loosely speaking, since x␺共x兲 苸 L2 ⇔ ⳵y␺ˆ 共y兲 苸 L2, where
␺共x兲 = 兺 cn␾n共x兲, 共A19兲 ˆ␺共y兲 is the Fourier transform, point 1 of Lemma 1 is a com-
n=0
bined smoothness condition on ␺共x兲 and ␺ˆ 共y兲. Point 共A21兲 is
where the coefficients cn are uniquely determined by a generalization to higher derivatives but is difficult to check
cn = 具␾n , ␺典. in general for an arbitrary ␺. On the other hand, it is well
An interesting fact is that the Hermite functions are also known that the eigenfunctions of many Hamiltonians of in-
eigenfunctions of the Fourier transform with eigenvalues terest, such as quantum dot Hamiltonian 共215兲, decay expo-
共−i兲n, as can easily be proven by induction by observing first nentially fast as 兩x兩 → ⬁. For such exponentially decaying
that the Fourier transform of ␾0共x兲 is ␾0共k兲 itself, and second functions over R1, xk␺ 苸 L2共R兲 for all k ⱖ 0; i.e., ␺ˆ 共y兲 is in-
that the Fourier transform of a† is −ia† 共acting on variable k兲. finitely differentiable. We then have the following lemma:
It follows from completeness of the Hermite functions that Lemma 2 共Exponential decay in 1D兲.
the Fourier transform defines a unitary operator on L2共R兲. Assume that xk␺ 苸 L2共R兲 for all k ⱖ 0. Then a sufficient
We now make a simple observation, namely, that criterion for 共a†兲m␺ 苸 L2共R兲 is ⳵m x ␺ 苸 L 共R兲, i.e., ␺ 苸 H 共R兲.
2 m

共a†兲k␾n共x兲 = Pk共n兲1/2␾n+k共x兲, 共A20兲 ⬘

In fact, xk⳵x ␺ 苸 L2 for all m⬘ ⬍ m and all k ⱖ 0.
m

Proof: we prove the proposition inductively. We note that,

where Pk共n兲 = 共n + k兲 ! / n ! ⬎ 0 is a polynomial of degree k for
since ⳵m x ␺ 苸 L implies ⳵x ␺ 苸 L , the proposition holds for
2 m−1 2
n ⱖ 0. Moreover Pk共n + 1兲 ⬎ Pk共n兲 and Pk+1共n兲 ⬎ Pk共n兲.
m − 1 if it holds for a given m. Moreover, it holds trivially for
We now prove the following lemma:
m = 1.
Lemma 1 共Hermite series in one dimension兲.
Assume then that it holds for a given m, i.e., that ␺
Let ␺ 苸 L2共R兲. Then 共1兲 a†␺ 苸 L2共R兲 if and only if a␺
苸 Hm implies xk⳵m−j x ␺ 苸 L for 1 ⱕ j ⱕ m and for all k 关so that,
2
⬁
苸 L2共R兲 if and only if 兺n=0 n兩cn兩2 ⬍ +⬁, where cn = 具␾n , ␺典; 共2兲
in particular, 共a 兲 ␺ 苸 L 兴. It remains to be proven that ␺
† m 2
a ␺ 苸 L 共R兲 if and only if x␺ , ⳵x␺ 苸 L2共R兲; 共3兲 共a†兲k+1␺
† 2
苸 Hm+1 implies xk⳵m x ␺ 苸 L since then 共a 兲 ␺ 苸 L2 by state-
2 † m+1
苸 L2共R兲 implies 共a†兲k␺ 苸 L2共R兲; 共4兲 共a†兲k␺ 苸 L2共R兲 if and
ment 5 of Lemma 1. We compute the norm and use integra-
only if
tion by parts, viz.,
⬁

兺 nk兩cn兩2 ⬍ + ⬁, 共A21兲
n=0

and 共5兲 共a†兲k␺ 苸 L2共R兲 if and only if x j⳵k−j

x ␺ 苸 L 共R兲 for
2 x ␺储 =
储xk⳵m 2
冕
R
x2k⳵kx␺ⴱ共x兲⳵kx␺共x兲
0 ⱕ j ⱕ k.
x ␺,x
= − 2k具⳵m ⳵x ␺典 − 具⳵m+1
x ␺,x ⳵x ␺典 ⬍ + ⬁.
2k−1 m−1 2k m−1
Proof: we have
⬁
储a†␺储2 = 兺 共n + 1兲兩cn兩2 = 储␺2储 + 储a␺储2 , 共A22兲 The boundary terms vanish. Therefore, xk⳵m x ␺ 苸 L for all k,
2
n=0
and the proof is complete. 䊏
from which statement 1 follows. Statement 2 follows from The proposition states that for the subset of L2共R兲 consist-
the definition of a† and that a†␺ 苸 L2 implies a␺ 苸 L2 共since ing of exponentially decaying functions, the approximation
储a␺储 ⱕ 储a†␺储兲, which again implies x␺ , ⳵x␺ 苸 L2. Statement 3 properties of the Hermite functions will only depend on the
follows from the monotone behavior of Pk共n兲 as function of smoothness properties of ␺. Moreover, the derivatives up to
k. Statement 4 then follows. By iterating statement 2 and the penultimate order decay exponentially as well. 共The
using 关⳵x , x兴 = 1 and statement 3, statement 5 follows. 䊏 highest order derivative may decay much slower.兲

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2
From Lemmas 1 and 2 we extract the following important ⌽0共x兲 ⬅ ␲−n/4e−储x储 /2 . 共A31兲
characterization of the approximating properties of Hermite
functions in d = 1 dimensions: By using Eqs. 共A4兲 and 共A18兲, we may generate all other
Proposition 1 共Approximation in one dimension兲. Hermite functions, viz.,
Let k ⱖ 0 be a given integer. Let ␺ 苸 L2共R兲 be given by
⌽␣共x兲 ⬅ ␣!−1/2共a†兲␣⌽0共x兲. 共A32兲
⬁
Given two multi-indices ␣ and ␤, we define the polyno-
␺共x兲 = 兺 cn␾n共x兲. 共A23兲 mial P␣共␤兲 by
n=0
D
Then ␺ 苸 H 共R兲 if and only if 共␣ + ␤兲!
= 兿 P␤ j共␣ j兲,
k
P ␤共 ␣ 兲 ⬅ 共A33兲
⬁
␣! j=1

兺 nk兩cn兩2 ⬍ ⬁. 共A24兲 where P is defined for integers as before.

n=0
Since the Hermite functions ⌽␣ constitute a basis, any
The latter implies that ␺ 苸 L2共Rn兲 can be expanded as

兩cn兩 = o共n−共k+1兲/2兲. 共A25兲 ␺共x兲 = 兺 c␣⌽␣共x兲, 储␺储2 = 兺 兩c␣兩2 , 共A34兲

␣ ␣
Let ␺R = PR␺ = 兺n=0
R
cn␾n. Then where the sum is to be taken over all multi-indices ␣ 苸 In.

冉兺 冊 ⬁ 1/2 Now, let ␤ 苸 In be arbitrary. By using Eq. 共A17兲 in each

储 ␺ − ␺ R储 = 兩cn兩2 . 共A26兲 spatial direction we compute the action of 共a†兲␤ on ␺,

共a†兲␤␺ = 共a†1兲␤1 ¯ 共a†n兲␤n 兺 c␣⌽␣

n=R+1

This is the central result for Hermite series approximation in ␣

L2共R1兲. Observe that Eq. 共A25兲 implies that the error n
共␣k + ␤k兲!1/2
储␺ − ␺R储 can easily be estimated. See also proposition 2 and = 兺 c␣ 兿 ⌽␣+␤ = 兺 c␣ P␤共␣兲1/2⌽␣+␤ .
comments thereafter. a k=1 ␣k!1/2 ␣
Now a word on pointwise convergence of the Hermite 共A35兲
series. As the Hermite functions are uniformly bounded,25
viz., Similarly, by using Eq. 共A16兲 we obtain

兩␾n共x兲兩 ⱕ 0.816 ∀ x 苸 R, 共A27兲 a␤␺ = a1␤1 ¯ an␤n 兺 c␣⌽␣

␣
the pointwise error in ␺R is bounded by n
共␣k + ␤k兲!1/2
⬁ = 兺 c ␣+␤ 兿 ⌽␣
␣ ␣k!1/2
兺 兩cn兩.
k=1
兩␺共x兲 − ␺R共x兲兩 ⱕ 0.816 共A28兲
n=R+1 = 兺 c␣+␤ P␤共␣兲1/2⌽␣ , 共A36兲
␣
Hence, if the sum on the right-hand side is finite, the conver-
gence is uniform. If the coefficients cn decay rapidly enough, Computing the square norm gives
both errors can be estimated by the dominating neglected
coefficients. 储共a†兲␤␺储2 = 兺 P␤共␣兲兩c␣兩2 . 共A37兲
␣
We now consider expansions of functions in L2共Rn兲. To
stress that Rn may be other than the configuration space of a and
single particle, we use the notation x = 共x1 , . . . , xn兲 苸 Rn in-
stead of rជ 苸 Rd. For N electrons in d spatial dimensions, n 储a␤␺储2 = 兺 P␤共␣兲兩c␣+␤兩2 . 共A38兲
= Nd. ␣
Recall that the Hermite functions over Rn are indexed by The polynomial P␤共␣兲 ⬎ 0 for all ␤ , ␣ 苸 In, and P␤共␣ + ␣⬘兲
multi-indices ␣ = 共␣1 , . . . , ␣n兲 苸 In and that ⬎ P␤共␣兲 for all nonzero multi-indices ␣⬘ ⫽ 0. Therefore, if
共a†兲␤␺ 苸 L2共Rn兲 then a␤␺ 苸 L2共Rn兲. However, the converse is
⌽␣共x兲 ⬅ ␾␣1共x1兲 ¯ ␾␣n共xn兲. 共A29兲
not true for n ⬎ 1 dimensions as the norm in Eq. 共A38兲 is
Now, to each spatial coordinate xk define the ladder operators independent of infinitely many coefficients c␣ while Eq.
ak ⬅ 共xk + ⳵k兲 / 冑2. These obey 关a j , ak兴 = 0 and 关a j , a†k 兴 = ␦ j,k, as 共A37兲 is not. 关This should be contrasted with the one-
can easily be verified. Let a be a formal vector of the ladder dimensional case, where a␺ 苸 L2共R兲 was equivalent to a†␺
operators, viz., 苸 L2共R兲.兴 On the other hand, as in the n = 1 case, the condi-
tion a†k ␺ 苸 L2共Rn兲 is equivalent to the conditions xk␺
a ⬅ 共a1,a2, . . . ,an兲. 共A30兲 苸 L2共Rn兲 and ⳵k␺ 苸 L2共Rn兲.
We are in position to formulate a straightforward gener-
For the first Hermite function, we have alization of Lemma 1. The proof is easy, so we omit it.

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HARMONIC OSCILLATOR EIGENFUNCTION EXPANSIONS,… PHYSICAL REVIEW B 80, 045321 共2009兲

Lemma 3 共General Hermite expansions兲.
Let ␺ 苸 L2共Rn兲, with coefficients c␣ as in Eq. 共A34兲, and
let ␤ 苸 In be arbitrary. Assume 共a†兲␤␺ 苸 L2共Rn兲. Then
共a†兲␤⬘␺ 苸 L2共Rn兲 and a␤⬘␺ 苸 L2共Rn兲 for all ␤⬘ ⱕ ␤. Moreover,
the following points are equivalent:
共1兲 共a†兲␤␺ 苸 L2共Rn兲; 共2兲 for all multi-indices ␥ ⱕ ␤,
x ⳵ ␺ 苸 L2共Rn兲; and 共3兲 兺␣␣␤兩c␣兩2 ⬍ +⬁.
␥ ␤−␥
In order to generate a simple and useful result for approxi-
mation in n dimensions, we consider the case where ␺ de-
cays exponentially, and ␺ 苸 Hk共Rn兲, i.e., ⳵␤␺共x兲 苸 L2共Rn兲 for
all ␤ 苸 In with 兩␤兩 = k. In this case, we may also generalize
Eq. 共A25兲. For this, we consider the shell weight p共r兲 defined
by

We observe, that as we obtained for n = 1, condition 2 is a p共r兲 ⬅ 兺 兩c␣兩2 , 共A39兲

combined decay and smoothness condition on ␺ and that this ␣苸In, 兩␣兩=r
can be expressed as a decay condition on the coefficients of ⬁
␺ in the Hermite basis by 3. where c␣ = 具⌽␣ , ␺典. Then, 储␺储2 = 兺r=0 p共r兲. Moreover, if P
Exponential decay of ␺ 苸 L2共Rn兲 as 储x储 → ⬁ implies that projects onto the shell-truncated Hilbert space PR共Rn兲, then
␥
x ␺ 苸 L2共Rn兲 for all ␥ 苸 In. We now generalize Lemma 2 to R
the n-dimensional case. 储P␺储 = 兺 p共r兲.
2
共A40兲
Lemma 4 共Exponentially decaying functions兲. r=0
Assume that ␺ 苸 L2共Rn兲 is such that for all ␥ 苸 In, x␥␺
苸 L2共Rn兲. Then, a sufficient criterion for 共a†兲␤␺ 苸 L2共Rn兲 is Proposition 2 共Approximation in n dimensions兲.
⳵␤␺ 苸 L2共Rn兲. Moreover, for all ␮ ⱕ ␤, we have x␥⳵␤−␮␺ Let ␺ 苸 L2共Rn兲 be exponentially decaying and given by
苸 L2共Rn兲 for all ␥ 苸 In such that ␥k = 0 whenever ␮k = 0; i.e.,
␺共x兲 = 兺 c␣⌽␣共x兲. 共A41兲
the partial derivatives of lower order than ␤ decay exponen- ␣
tially in the directions where the differentiation order is
lower. Then ␺ 苸 Hk共Rn兲, k ⱖ 0, if and only if
Proof: the proof is a straightforward application of the n ⬁
= 1 case in an inductive proof, together with the following
elementary fact concerning weak derivatives: if 1 ⱕ j ⬍ k
兺␣ 兩␣兩 兩c␣兩 = 兺
k 2
r=0
rk p共r兲 ⬍ + ⬁. 共A42兲
ⱕ n, and if x j␺共x兲 and ⳵k␺共x兲 are in L2共Rn兲, then, by the
product rule, ⳵k关x j␺共x兲兴 = x j关⳵k␺共x兲兴 苸 L2共Rn兲. Notice, that The latter implies that
Lemma 2 trivially generalizes to a single index in n dimen- p共r兲 = o共r−共k+1兲兲. 共A43兲
sions, i.e., to ␤ = ␤kek, since the integration by parts formula
used is valid in Rn as well. Similarly, the present Lemma is Moreover, for the shell-truncated Hilbert space PR, the ap-
valid in n − 1 dimensions if it holds in n dimensions, as it proximation error is given by
must be valid for ¯␤ = 共0 , ␤2 , . . . , ␤n兲.
Assume that our statement holds for n − 1 dimensions. We
must prove that it then holds in n dimensions. Assume then,
¯
储共1 − P兲␺储 = 冉兺 冊r=R+1
⬁
p共r兲
1/2

. 共A44兲

that ⳵␤␺ 苸 L2共Rn兲. Let ␾ = ⳵␤␺ 苸 L2. Moreover, ⳵1␤1␾ 苸 L2.
Since ␺ is exponentially decaying, and by the product rule,
x1␥1␾ 苸 L2 for all ␥1 ⱖ 0. By Lemma 2, x1␥1⳵1␤1−␮1␾ 苸 L2 for all
␥1 and 0 ⬍ ␮1 ⱕ ␤1. Thus, x1␥1⳵␤−e1␮1␺ 苸 L2. Thus, the result
holds as long as ␮ = e1␮1, or equivalently ␮ = ek␮k for any k.
¯
To apply induction, let ␹ = x1␥1⳵1␤1−␮1␺ 苸 L2. Note that ⳵␤␹
苸 L2 and x¯␥␹ 苸 L2 for all ¯␥ = 共0 , ␥2 , . . . , ␥n兲. But by the in-
¯
duction hypothesis, x¯␥⳵␤−␮¯ ␹ 苸 L2 for all ␮ ¯ ⱕ ¯␤ and all ¯␥ such
that ¯␥k = 0 if ␮
¯ k = 0. This yields, using the product rule, that
x␥⳵␤−␮␺ 苸 L2 for all ␮ ⱕ ␤ and all ␥ such that ␥k = 0 if ␮k
= 0, which was the hypothesis for n dimensions, and the
proof is complete. Notice, that we have proved that 共a†兲␤␺
苸 L2 as a by-product. 䊏 tially decaying.
Proof: the only nontrivial part of the proof concerns Eq.
共A42兲. Since ␺ is exponentially decaying and since ␺ 苸 Hk if
and only if ⳵␤␺ 苸 L2 for all ␤, 兩␤兩 ⱕ k, we know that
兺␣␣␤兩c␣兩2 ⬍ +⬁ for all ␤, 兩␤兩 ⱕ k. Since 兩␣兩k is a polynomial
of order k with terms of type a␤␣␤, a␤ ⱖ 0, and 兩␤兩 = k, we
have
兺␣ 兩␣兩k兩c␣兩2 = 兺 a␤ 兺 ␣␤兩c␣兩2 ⬍ + ⬁. 共A45兲
␤, 兩␤兩=k ␣
On the other hand, since a␤ ⱖ 0 and the sum over ␤ has
finitely many terms, 兺␣兩␣兩k兩c␣兩 ⬍ +⬁ implies 兺␣␣␤兩c␣兩2
⬍ +⬁ for all ␤, 兩␤兩 = k, and thus ␺ 苸 Hk since ␺ was exponen-
䊏

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