PHYSICAL REVIEW A VOLUME 47, NUMBER 3 MARCH 1993

Nonlocal exchange- and kinetic-energy density functionals for electronic systems:

Application to atoms and ions
M. D. Glossman, * A. Rubio, L.C. Balbas, and J.A. Alonso
Departamento de Fisica Teorica, Universidad de Ualladolid, E g'/011, Valladolid, Spain
(Received 18 August 1992)

The nonlocal weighted-density approximation (WDA) to the exchange- and kinetic-energy func-
tionals of many-electron systems, proposed several years ago by Alonso and Girifalco within the
framework of density-functional theory, is used to compute the ground-state electronic density and
the total energy of atoms and ions with filled or half-ulled electronic shells. The results and the
results of analogous calculations using the well-known Thomas-Fermi-Dirac-Weizsacker (TFDW)
approximation for the kinetic (TFW) and exchange (D) energy density functionals are compared
with Hartree-Fock values. A striking improvement of the total and exchange energies, of the density
at the nucleus, and of the (r ) expectation values is obtained within the WDA scheme. The local
behavior of the WDA electronic- and kinetic-energy densities is also analyzed.
PACS number(s): 31.10+z, 31.20Sy, 31.90+s

I. INTRODUCTION ing many-body correlations not included in the Hartree

The density-functional theory (DFT) of Hohenberg
and Kohn [1] allows one to study the ground-state (g. s. )
properties of electronic systems in terms of the electronic
density p(r), avoiding the use of the many-particle wave
function. The basic theorem of DFT states that the to-
tal energy of a many-electron system can be written as a
functional E[p(r)] of the total electronic density, and that
this energy is a minimum for the exact g. s. density [1].
Consequently, the minimization of E[p(r)] with respect
to the density, subject to the charge normalization con-
dition, leads to the g. s. density and energy of the system.
This is achieved by solving the Euler equation
where p, is the chemical potential.
The functional E[p] can be written as the sum of several
terms (in a. u. ) [1, 2]
dr dr' + p(r) U, (r) dr + I' [p] .
In this equation, the erst two terms represent the Hartree
energy, which includes the Coulomb interaction between
independent electrons, and the interaction of the elec-
trons with the external potential U~(r) created by the
nuclei, respectively. The functional F[p] in Eq. (2) is un-
known and one must resort to some approximations. F[p]
is usually written as the sum
=T[ )+&-[p)
+[p]
where T[p] is defined as the kinetic-energy functional for a
system of noninteracting electrons with the same density
as the interacting one, and E„,[p], called the exchange-
correlation (xc) energy, describes the efFects due to the
Pauli principle (exchange energy) and to the remain-
and kinetic-energy functionals (correlation energy). One
can split further E„,[p] in E„[p]+E,[p]. By neglecting
the correlation energy E, [p] one is constrained to the
independent-electron model, that is to say, one is working
at the Hartree-Fock level.
The simplest approximation to F[p] of Eq. (2) is the so-
called local-density approximation (LDA) [2, 3] and leads
to the well-known Thomas-Fermi term for the kinetic en-
ergy [4] and to the Dirac term for the exchange energy
[5]. The corresponding functional, known as Thomas-
Fermi-Dirac (TFD) energy, although somewhat success-
ful in computing global properties of the system, is lo-
cally inaccurate. So, the next step has been to improve
the local behavior of the energy functional by expand-
ing the kinetic- and exchange-energy terms in the gra-
dients of the density p(r) [3]. Although this represents
an improvement, it has serious drawbacks. The number
of terms in this gradient expansion is unknown, and in
practice, one is able to deal with only a small number of
terms. We should mention that the coefficients in front
of each term in the gradient expansion have been some-
times empirically fitted [6] but, evidently, this is not a
(2) satisfactory procedure.
In order to avoid those problems, difFerent alterna-
tives have been developed. One of them is the nonlocal
weighted-density approximation (WDA), introduced in-
dependently by Alonso and Girifalco [7] and by Gunnars-
son, Jonson, and Lundqvist [8]. Starting from the exact
expression for the sum of the exchange and correlation
energies, and using a reasonable approximation for the
exchange-correlation hole, the WDA scheme arrives at a
nonlocal functional for the exchange-correlation energy
(3)
which avoids the use of gradient expansions. Moreover,
if correlation is neglected in this theory, Alonso and Giri-
falco have shown that a WDA approximation can also be
derived for the kinetic energy, which allows for a uniFied
nonlocal treatment of the kinetic and exchange energies

47 1804 1993 The American Physical Society

47 NONLOCAL EXCHANGE- AND KINETIC-ENERGY DENSITY. . . 1805

In this paper we present a precise numerical solution approximated by G (r, r') = Gg[~ r —r' ~; p(r)], where
of the Euler equation associated with the WDA model Gh [~
r —r ~; P(r)] is again the pair-correlation function
for the kinetic- and exchange-energy functionals. In this of a homogeneous system, but now characterized by an
way, we have calculated electron densities, total ener- effective density p(r), evaluated at each point r using the
gies, and their diKerent components for several atoms sum rule for the exchange-correlation hole charge:
and ions with filled or half-filled shells. A comparison
is done with the results obtained through other theo- p(r')Gg[] r —r' ~; P(r)]dr' = —l. (7)
retical approximations, showing that the WDA model is
quantitatively more accurate than the usual gradient ex- With this ansatz, the exchange-correlation energy be-
pansion functionals, in addition to being free of parame- comes
ters. Brief preliminary reports on WDA calculations for
neutral atoms and sodium clusters have been presented ~WDA[ ] i p(r')
recently [9, 10]. Other conjoint kinetic- and exchange- /
r —r'[
energy density functionals have been recently proposed "G&[I r r I' p(r)]"r (8)
[ll, 12] based on the generalized gradient approximation
(GGA) of Perdew [13] and Becke [14]. Those functionals The WDA improves the asymptotic behavior of V„„that
have only been tested, however, in a non-self-consistent is, V„, decays as 1/2r a—t large r for a neutral atom,
way using Hartree-I'ock densities. which divers from the exact behavior only in the con-
Aside from the intrinsic interest of searching for the un- stant &. This is an important improvement over the
known Hohenberg-Kohn energy density functional, the LDA, which shows an exponential decay. The constant 2
potential applications of accurate funetionals fully ex- is due to the fact that the WDA pair-correlation function
pressed in terms of the electron density would be promis- does not fulfill the symmetry property of the exact pair-
ing, for instance, in the modeling of large atomic clusters. correlation function, that is, Gw A(r, r') g GwDA(r', r).
This lack of symmetry is due to the dependence of
GwD" (r, r') on P(r).
II. WEIGHTED-DENSITY APPROXIMATION One can also establish a WDA approximation for the
To introduce the WDA we start with the exchange- kinetic energy. The key is a relation between the one-
correlation energy of a system of electrons, which can be and two-particle density matrices in Hartree-Fock the-
written exactly in the following way [8]: ory (see Ref. [7] for details). Although this relation is
not universal, it is exact for some cases of practical in-
Z [ ]
i (,)„, p(r')G(r r')„, (4)
terest, like systems with closed electronic shells. Using
that relation and the WDA approximation for the pair-
correlation function G (of course at the exchange-only, or
where G(r, r ) is the pair-correlation function. This ex- Hartree-Fock, level) one arrives at the following approx-
pression can be interpreted as the Coulomb interaction imate expresion for the kinetic energy [7]:
between two charge distributions: the charge density
p(r) and the exchange-correlation hole charge p„,(r, r') TWDA twD" [r; p]dr,
= p(r')G(r, r') which surrounds an electron at r. The [p]
functional derivative of E„,[p] with respect to the den-
sity, which is needed in the Euler equation (1), is called where the kinetic-energy density is given by
the exchange-correlation potential
@ADA = &~PP'+
2 j-
— 7p —-&
[r P] (10)
() = ~~"' p
k 4
v 8
»(r)
Since G(r, r') is generally unknown, it is necessary to re- with &a = (3/10)(3ir ) ~ . The first term is a nonlocal
sort to some approximation to it In the LD.A the product extension of the local Thomas-Fermi term (C~ps~s) and
p(r')G(r, r') in the second integral in Eq. (4) is replaced the second is the original Weizsacker quantum correction
by p(r) Gh [~ r —r' ~; p(r)], where Gh [~ r —r' ~; p(r)] is the [15].
pair-correlation function in a homogeneous system with It is interesting to recall that the Weizsacker term
constant density equal to the local density p(r). Consid- Tgr[p] =fs ~ i
dr, without any other kinetic contribu-
ering only exchange effects, Gg[~ r —r' ~; p(r)] is exactly tion, is the exact kinetic energy for one-electron systems.
known in analytical form, Also trav [r; p] should be exact for many-electron systems
2 in the outermost regions, that is, in the tail regions of
V =] — '] (3 'p)'~' atoms, molecules, and clusters [16]. The gradient expan-
sion of T[p] in the regime of slowly varying density yields
A Tiv[p] for the second-order gradient term, with A = s
[3]. On the other hand an empirical value A = s was pro-
this LDA approximation leading to the Dirac expression posed by Tomishima and Yonei [6] by fitting the energies
for the exchange energy mentioned above. On the other of atoms to Hartree-Pock results.
hand, in the nonlocal WDA, the correct factor p(r') is By considering the WDA energy functional derived
preserved in the second integral of Eq. (4) and G(r, r') is above, that is,
1806 GLOSSMAN, RUBIO, BALBAS, AND ALONSO 47

&[pl =& "[pl+&. [p] linear mesh in ri~2 used in Refs. [6] and [20]. Because of
this change, we have verified that the present results are
+- dr dr'+ p(r) V, (r)dr, more accurate than the previous ones in Refs. [6, 20].

the Euler equation becomes

1 7'~p
C
= V~(r)+-1 7'pV'p
8 p2 4 p
6'p
+Cg p3 + 2s p(r') p(r') 3 dr'
~p(r)
Vz (r) = V~(r) + V, (r) + V (r).
V~ is the total potential, sum of the external, electronic
(Hartree), and exchange parts. Notice that we have re-
stricted ourselves to the exchange-only case, since our
intention is to compare with Hartree-Fock results. Equa-
tion (12) must now be solved coupled with Poisson's
equation which guarantees self-consistency between den-
sity and potential. Defining a function
g(r) = s f (r) + s p(r) ~ p(r') p(r')
where f(r) = [p(r)/p(r)]2~s, the resulting Euler equation
closely resembles the form of the Euler equation of the
Thomas-Fermi-Dirac-Weizsacker functional:
1 T2p
1 TpV'p ——
p = Vz'(r) + — ~g(r)-C&p
3
I HF results.
8 p2 4 p
In a former work by Deb and Ghosh [17] this equation was
solved for noble-gas atoms, with two restrictions, how-
ever: a function g(r) evaluated by means of Hartree-Fock
densities [18] was used and the exchange potential V~(r)
was treated in the LDA.
By putting @(r) = pi~z(r) and
V, ir(r) = V~(r) + g(r)st p (r),
Eq. (15) can be viewed as a Schrodinger-like
[--'&'+ V (r)]4(r) = ~4(r)
which we can solve by the conventional self-consistent
Kohn-Sham method for only one fictitious s orbital nor-
malized to Z electrons (or to Z —1 for an ion) [19].
For comparative purposes we have also solved analo-
gous equations corresponding to the following function-
als: TFD(A)W with A = s (corresponding to the exact
second-order gradient expansion of T[p]), A = s (the em-
pirical A found by Tomishima and Yonei [6]), and A = 1
(which contains the full Weizsacker term, like the WDA).
In all these TFD(A) W functionals the exchange energy is
the original local-density Dirac term. Let us notice that
our TFD(A)W results for noble-gas atoms (reported in
the next section) difFer slightly from the results quoted
by Tomishima and Yonei [6] and by Yang [20], which used
a difFerent numerical procedure. We have used a logarith-
mic radial integration mesh up to 60 a. u. instead of the
III. B.ESULTS
The calculated total energies for noble-gas atoms are
shown in Table I together with those obtained through
r'
(12) the TFD(A)W model, and with Hartree-Fock results [18].
The results of a calculation by Engel and Dreizler [21],
which included up to fourth-order gradient corrections
to the kinetic energy, are also shown in this Table under
the entry Tq + Tz + T4 (exchange was treated in this
calculation at the local-density level). It is clear that the
WDA results are the closest ones to HF. We stress that
the WDA functional is free from empirical parameters.
Notice also that the WDA method is exact, at the HF
level, for two-electron systems like the He atom. In this
case the weighted density P obtained from the sum rule
[Eq. (7)] is exactly zero, giving an exchange hole equal
to — p(r')/2; the corresponding exchange energy balances
in this way the electron self-interaction contained in the
~ dr', Hartree term. The WDA total energies of Table I are,
to our knowledge, the most accurate ones ever obtained
(14) from a direct self-consistent minimization of an energy
functional fully expressed in terms of the electron density.
The average error with respect to HF is only 0. 4'. This
conclusion extends to the energies of atoms and ions of
the first and second rows of the Periodic Table with filled
or half-filled shells, which are compared in Table II with
Compared to our preliminary study in Ref. [9], the
WDA energies of Table I have dramatically improved,
especially in the case of heavy atoms. This is due to the
more accurate method used here for integrating the Euler
equation and, in particular, to the more adequate radial
mesh used in the present paper (and in Ref. [10] as well).
Exchange energies of inert gases are compared in Ta-
ble III. Again the WDA results show a better overall
agreement with HF than the results from TFD(A) W func-
tionals. This can be ascribed to the better description of
equation, the exchange potential by the WDA compared with the
(17) local exchange potential of the LDA. The entry GE in Ta-
ble III corresponds to a calculation by Engel and Dreizler
[21] which, in addition to the terms mentioned above in
connection with Table I (that is, up to fourth-order gra-
dient corrections to the kinetic energy), also includes up
to the second-order gradient term in the expansion of
the exchange energy. Those exchange energies become
of comparable accuracy to the WDA energies for heavy
atoms. Engel and Dreizler have pointed out, however,
that the inclusion of the gradient term for exchange wors-
ens a little the total energies obtained by only including
the Dirac, or LDA, term [21].
A comparison of the radial electron density of the Ne
atom for the diff'erent models is shown in Fig. l. As
expected for these approximate models, the radial den-
sity profiles do not show the peaks that characterize shell
structure in the Hartree-Fock case. Nevertheless, the
WDA density shows an intriguing slight bump in the re-
 NONLOCAL EXCHANGE- AND KINETIC-ENERGY DENSITY. .. 1807

TABLE I. Total ground-state energies of noble-gas atoms (in a.u. ) for several density function-
als: WDA, TFD(A)W, and Tp+Tg, +T4 (fourth-order gradient expansion [21]). Exact Hartree-Fock
(HF) results are given as a reference [18].
Atom HF TFD(A = s')W TFD(A = ~i)W TFDW WDA To+ T2+ T4
He -2.86 -3.22 -2.82 -1.48 -2.86 -2.96
Ne -128.55 -139.88 -128.80 -85.73 -130.01 -133.74
Ar -526.82 -561.80 -524. 75 -374.15 -526.83 -542. 12
Kr -2752. 05 -2896.93 -2744. 16 -2095.43 -2754. 79 -2819.12
Xe -7232. 13 -7495.22 -7208. 54 -5695.87 -7261.80 -7383.55
Rn -21866.8 -17823.32 -22099.06 -22256. 3

TABLE II. Total WDA ground-state energies (in a.u. ) of atoms and ions of the first and second
rows of the Periodic Table compared to exact Hartree-Fock (HF) values [18].

Atom HF WDA Ion HF WDA

Li -7.43 -7.40 Li+ -7.24 -7.24
Be -14.57 -14.68 Be+ -14.28 -14.41
Na -161.86 -163.10 Na+ -161.68 -162.82
Mg -199.62 -200.60 Mg+ -199.37 -200.33
K -599.17 -599.26 K+ -599.02 -599.01
Ca -676.76 -677.24

TABLE III. Exchange energies of noble-gas atoms (in a. u. ) for several density functionals:
WDA, TFD(A)W, and GE (gradient expansion functional including up to fourth-order gradient
corrections in the kinetic energy and up to second-order gradient corrections for exchange [21]).
Exact Hartree-Fock (HF) results are given as a reference [18].

Atom HF TFD(A = p)W TFD(A =5)W TFDW WDA

He -1.03 -0.76 -0.71 -0.43 -1.03 -0.84
Ne -12.11 -10.48 -10.13 -8.01 -12.66 -10.94
Ar -30.18 -27.66 -26.96 -22. 63 -32.65 -28. 55
Kr -93.9 -87.23 -85.72 -75.79 -102.07 -89.16
Xe -179.1 170.94 -168.69 -152.67 -200. 71 -174.09
Rn -387.5 -339.36 -436.42 -375.97

TABLE IV. Electron densities at the site of the nucleus (in a.u. ) for noble-gas atoms [p(0)/Z ].
Atom TFD(A = s)W TFD(A = 5)W TFDW WDA
He 0.450 6.296 2.398 0.118 0.450
Ne 0.620 6.437 2. 572 0. 169 0.556
Ar 0.658 6.438 2.615 0.187 0.577
Kr 0.691 6.449 2.628 0.204 0.596
Xe 0.706 6.470 2.633 0.212 0.603
Rn 0.720 0.220 0.605

TABLE V. (r ) expectation values for noble-gas atoms (in a.u. ).

Atom HF TFD(A =
p)W TFD(A = 5)W TFDW WDA
He 3.37 3.65 3.23 1.75 3.38
Ne 31.11 33.00 30.70 21.38 30.84
Ar 69.72 73.79 69.57 51.72 69.60
Kr 182.85 190.26 181.63 143.76 182.56
Xe 317.88 328.44 317.60 259. 18 321.30
Rn 604.39 506.22 613.28
1808 GLOSSMAN, RUBIO, BALBAS, AND ALONSO

TABLE VI. WDA exchange energies and (I" ') values (in
a. u. ) for several atoms of the first and second rows of the
Periodic Table, compared with Hartree-Fock (HF) values [18]

8- /9) w (" )/z

Atom HF WDA HF WDA
Li -1.78 -1.87 -1.91 -1.93
Be -2.67 -2.94 -2. 10 -2. 16
Na -14.04 -14.73 -3.22 -3.20
Mg -16.02 -16.95 -3.33 -3.3 1
0 K -32.82 -35.68 -3.94 -3.95
Cl

Ca -35.35 -38.82 -4.01 -4.04

E]0 04 08 12 16 20 24 28 32
(a. u. ) for the quality of the atomic density is provided by the
FIG. 1. Radial density (4mr p) of the
the diferent models compared in this paper.
2
Ne atom vs r 1//2 for expectation value of
calculated (r i)
r,
that is (r —1 ) = c(~)
„' dr . The
values are compared with HF values in
~

j
Table V. We see again that the WDA method gives the
best results. The reason is the good description of the
gion of the second HF shell which could be an incipient electron density in the region near the nucleus. This can
manifestation of shell structure. In comparison with the be appreciated in Fig. 1 for Ne. In Table VI we give the
TFD(A)W models, the WDA density seems to be more WDA results for the exchange energy and (r i) values
compact. This statement also holds true for a compari- of several atoms together with the corresponding HF val-
son with the density of the TFD(A = s)W model, which ues. The results are consistent with the trends discussed
is not plotted in this figure. The atomic shell structure above for noble-gas atoms.
has been recently related to the behavior of the Lapla- As shown by Alonso and Girifalco [7] the virial the-
cian of the density 7'3p [22]. Figure 2 represents 7'3p of orem is obeyed in the self-consistent WDA theory. We
Ne for WDA, TFD(s)W, and HF calculations, showing have, in fact, used this condition as a check of our nu-
that the WDA reproduces well the HF behavior of V2p merical procedure. Consequently, the accuracy of the
in the region 0. 1 & r (
0.6 a. u. Another test of the qual- kinetic energies in the WDA approximation can be esti-
mated from the accuracy of the total energies (see Ta-
ity of the atomic density is provided by its value at the
site of the nucleus p(0). The WDA results for noble-gas bles I and II). Although there is not a unique definition
atoms are given in Table IV, together with the values of a local kinetic energy t(r) giving T = jt(r)dr [16],
obtained from Hartree-Fock and TFD(A)W calculations. we compare in Fig. 3 the following local kinetic-energy
The densities obtained from TFD(A)W functionals with densities for the Ne atom using electron densities from
A = —and —drastically overestimate the HF values; this WDA, TFD(A = s ) W, and HF calculations:
is well known [21]. On the other hand, this behavior
+ 8 (&p)'
1
grea y improved in the WDA which is the only ap-
is greatly tWDA[r] ~„pp 3/3 (18)
proximation that leads to realistic (that is, close to H F) p
values for p(0). Notice in this context that a kinetic-
energy functional containing the Weizsacker T~ alone
+ 72 (&p)'
sS/33 1
reproduces the cusp condition at the position of nucleus
tTFD(1/9)W[
] g
p
[23). The cusp condition is [p'(0)/2Zp(0)) = 1. The cal-
e WDA densities for noble gases fulfill the cusp
cu 1a ted - (&p')'
8,)
tHF, ) 1
condition rather well, within a factor of about 3 tthat a (20)
p,
is, [p'(0)/2Zp(0)]wDA 3, whereas the TFD(A)W func-
tionals give too large cusp factors. Another related test where p, are the HF orbital densities and i extends over

---- 3-
HF
- - = - =
WDA
TFD(1/9)W
—— HF — -- — HF
WDA 2-: WDA
3000 '. 30-: —
=
TFO(1//9)W

O O O
10- 1-'
1000'

-1000:

I
I

%0 0. 1 0.2 0.3 0.4 0.5 0.6 %3 0.4 0.5 0.6 0. 7 0.8 0.9 1.0 1.1 1.2 8.8 1.0 1.2 1.4. 1.6 1.8 2.0
r (O. u. ) r (a. u. ) l (a. u. )

FIG. 2. Laplacian o f t h e d ense't y V'

p of th e Ne atom for the diQ'erent models compared in this paper.
47 NONLOCAL EXCHANGE- AND KINETIC-ENERGY DENSITY.
---- ~1/S)W
NDA
0. 1 02
r (Q. u. )
FIG. 3. Kinetic-energy density of Ne atom (in a.u. ) for the
the text].
the occupied one-electron orbitals. Equations (18)—(20)
arise from the kinetic-energy density defined as t&il
,
2[7' 7'p(r, r')], 1, whereas Eq. (10) comes from the
definition t& l = —2 [% p(r, r')], ~, where p(r, r') is the
, fully expressed in terms of the electron density. The lo-
first-order density matrix. t( ) and t(~~ dier locally and
they are related by the expression t(zl = t(i —4V'2p(r) .
In Fig. 3 we can see that the WDA kinetic-energy den-
sity is closer than the TFD(A = &)W one to HF, mainly
in the region near the nucleus which is the region con-
tributing most to the total kinetic energy. This result is
related to the already discussed good fulfillment of the
cusp theorem by the WDA.
IV. CONCLUSIONS
In summary, we have solved in this paper the Euler
equation associated with the nonlocal weighted-density
approximation for the kinetic and exchange energies, cal-
culating electronic densities, total energies, and exchange
energies for several atoms and ions with filled and half-
filled shells. We have obtained improved results com-
pared to the TFD(A)W models. Also the density at the
' Present address: Programa QUINOR, Departamento de
Quimica, Facultad de Ciencias Exactas, Universidad Na-
cional de La Plata, Calle 47 esquina 115, Casilla de
Correo 962, 1900 La Plata, Republica Argentina.
[1] P. Hohenberg and W. Kohn, Phys. Rev. B 186, 864
(1964) .
[2] R.G. Parr and W. Yang, Density Functional
of Atoms and Molecules (Oxford University
York, 1989).
[3] R.M. Dreizler and E.K.U. Gross, Density Functional
Theory. An Approach to the Quantum Many Body
lem (Springer, Heidelberg, 1990).
[4] N. H. March, Adv. Phys. 6, 1 (1957).
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[6] Y'. Tomishima and K. Yonei, J. Phys. Soc. Jpn. 20, 142
(1966).
[7] J.A. Alonso and L.A. Girifalco, Phys. Rev.
(1978).
[8] O. Gunnarsson, M. Jonson, and B.I.
.. 1809
---- TFD{1/9)W
---- TFD(1/9)W
WDA
—6
2- C:
1.0 2.0 5.0
r"ea. u. )
difFerent models compared in this paper [see Fqs. (18)—(20) in
nucleus and (r i) expectation values are substantially
improved. To our knowledge, the total energies are the
most accurate obtained so far from an energy functional
cal behavior of the WDA electronic- and kinetic-energy
densities are also analyzed showing improvements with
respect to the corresponding TFD(A)W results. Accu-
rate energy functionals fully expressed in terms of the
electron density can be potentially interesting in model-
ing the properties of systems formed by a large number
of atoms, like large clusters. It is our intention to test the
performance of the WDA functional in those systems.
ACKNOWLEDGMENTS
This work has been supported by DGICYT (Grant
No. PB89-0352-C02-01) and Junta de Castilla y Leon
M. D.G. acknowledges support from Ministerio de Ed-
ucacion y Ciencia of Spain and also wants to thank
the Consejo Nacional de Investigaciones Cientificas y
Tecnicas (CONICET) —Republica Argentina for partial
support.
Rev. B 20, 3136 (1979).
[9] M. D. Glossman, A. Rubio, L.C. Balbas, and J.A. Alonso,
New J. Chem. (to be published).
[10] M. D. Glossman, A. Rubio, L.C. Balbas, and J.A. Alonso,
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