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Unit-1
Quantum mechanics and Quantum Computing

INTRODUCTION:

In 19th century all the scientists believed that NEWTONS LAWS & E.M LAWS
are the basic laws of physics and they can explain all the laws of physics. The
branch of physics that can be explained basing on NEWTONIAN MECHANICS is
called CLASICAL MECHANICS. Classical mechanics failed to explain the concepts

1. Hydrogen spectrum
2. Blackbody radiation
3. Specific heat
4. Stability atom
5. Motion of micro particles

 With the introduction of QM a vast change in physics was came

 Before going to discuss about principles of QM we will refer some Q/A

1. What is classical mechanics?

Classical mechanics is a branch of physics which deals about macroscopic
bodies and classical mechanics totally depend on NEWTON LAWS.
2. What is quantum mechanics?
Quantum mechanics is a branch of physics which deals about microscopic
bodies
NOTE: THE FAILURES OF CLASSICAL MECHANICS ARE STEPPING STONES OF
QUANTUM MECHANICS.
3. What is a particle?
A particle is confined to a fixed point and it is specified by characters like
mass, velocity, momentum and energy .From experiments related to interference
and diffraction the radiation exhibit property of a particle.
4. What is a wave?
A wave is not confined to a fixed point and it is specified over point to
point and it is specified by characters like amplitude, wavelength, freq, time
period
and intensity. From experiments related to Photoelectric effect, Compton effect it
is
clear that radiation exhibit the property of wave.
Waves & Particles (or) Wave-Particle Duality:
 A particle is characterized by its mass, velocity, momentum, energy etc. A
particle
can be localized at a point.
 A wave is characterized by its wavelength, amplitude, time period, frequency,
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energy etc.
 The concept of particle is to grasp. It can move from one place to another. It
gives energy when it slowed down or stopped.
 A wave is spread out over a relatively large region of space; it is hard to
think of mass being associated with a wave.
 ELECTROMAGNETIC WAVES like light waves exhibit the phenomenon
of interference, diffraction, polarization etc. This is possible only if light has
wave
nature.
 Acc to NEWTON corpuscular theory light consists of stream of tiny particles
called corpuscular. On the basis of this theory certain properties like reflection,
refraction are explained. So light exhibits wave nature as well as particle
nature, this is called dual nature.
 DEBROGLIE extended the wave particle concept stating that not only light
waves but material particles like electrons protons neutrons etc will exhibit
dual
nature i.e. particle and wave nature. His suggestion was based on the fact that
NATURE LOVES SYMMETRY.
 Electrons are observed as particles while we calculate mass, charge and
energy
must be treated as a wave when we find the path of the electrons.
 When electrons are reflected by an object we must treat them as though they
were a beam of waves.
DE BROGLIE’S CONCEPT OF MATTER WAVES:
 Acc to DE BROGLIE’S hypothesis a moving particle is associated with a wave
which is known as DE BROGLIE WAVE.
 The waves which are generated due to motion of material particles are known
as
matter waves.
 Radiation exhibits dual nature. It means it acts like wave as well as particle.
 Debroglie extended the dual nature of radiation to matter.
h h
 The wave length of matter waves is given by λ= =
mv P
m is mass of particle
v is velocity
P is its momentum
DE BROGLIE’S HYPOTHESIS:
 According to DE BROGLIE’S hypothesis, a moving particle is associated with a
wave which is known as DE BROGLIE WAVE.
 The wavelength of these waves is known as DE BROGLIE WAVELENGTH. Its
h h
value is given by λ= =
mv P
 He derived this expression by considering planks quantum theory and
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Einstein’s mass energy relation
hc
 Acc to plank’s quantum theory E =hν = -------- (1)
λ
 Einstein’s mass energy relation is E=mc2 ----------- (2)
From (1) & (2) we get
hc
= mc2
λ
hc
⇒λ=
mc 2
h
⇒λ=
mc
h
⇒ λ= Where p is momentum.
P
 Debroglie proposed concept of matter waves according to which a material
h
particle of mass m moving with a velocity ‘ v’ will have wavelength λ =
mv
where h - plank’s constant
m - mass of the particle
v - is its velocity
EXPRESSION FOR DEBROBLIE WAVELENGTH:
 The momentum of a particle is the product of its mass and its velocity. i.e.,
h h
P=mv and therefore λ = = which represents Debroglie wavelength
mv P
decreases
when momentum increases.
 If E is the kinetic energy of the material particle then
1 m2v 2 p2
E= mv2 = =
2 2m 2m
⇒ p2 = 2mE ⇒ p = 2mE
h
Now Debroglie wavelength λ =
2mE
This equation represents the wavelength in terms of kinetic energy.
 consider a material particle say electron whose rest mass mo which is
accelerated
1
by passing through a potential difference of ‘V’ volts then mov2 = eV
2
1
where mov2 is kinetic energy of the electron and ‘eV’ is potential energy.
2
1 2eV
 therefore mov2 = eV v=
2 m0

h h m0 h
But λ = = =
m0 v m0 2eV 2eVm 0
h
⇒ λ=
2eVm 0
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Using the values h=6.625X10 -34
Js, m0=9.1X10 Kg and e=1.6X10 C, we get
-31 -19

12 .26 0
λ= A
V
 This expression is for non-relativistic case since relative variation of mass with
velocity is not considered. Thus accelerated electrons exhibit wave nature
corresponding to X-ray wavelength.
MATTER WAVES:
Def: The waves which are generated due to the motion of material particles are
called matter waves.
PROPERTIES OF MATTER WAVES:
h h
 The wavelength of matter waves is given by λ = =
mv P
 Lighter is the particle greater will be the wavelength associated with it.
 Smaller is the velocity of particle, greater will be the wavelength associated with
it.
 For v=0, λ = α this shows that matter waves are generated only by the
motion of
particles.
ω
 Phase velocity of matter waves is given by vph =
k
 These waves are produced whether the particles are charged are neutral.
These
waves are not electro magnetic waves.
 The velocity of matter waves depend up on the velocity of material particle.
 The velocity of material particle is greater than the velocity of light.
 The wave and particle properties never appear together.
 The wave nature of matter introduces an uncertainty in the location of position
of
the particle.
HEISENBERG UNCERTAINTY PRINCIPLE:-
 Heisenberg proposed this uncertainty principle in the year 1927.
 If a particle is moving according to classical mechanics, we can find its position
and momentum
 In wave mechanics, we regard a moving particle as a wave group. This can be
understand by considering the following wave groups.

Consider
narrow wave
group:
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 In this case higher will be the accuracy of locating the particle at the same
time
one cannot define the wavelength (λ) accurately since the measurement of
particle’s momentum also less accurate.
 Consider a wide wave group here λ can be well-defined. Hence the
measurement
of momentum becomes more accurate.

Principle: It is impossible to know both the exact position and exact momentum
of an object at the same time.
If ∆x and ∆p are the uncertainties in the position and momentum
h
respectively then according to the principle ∆x ∆p≥
4π
h 
using  = we can write the above as ∆x ∆p≥
2π 2
SCHRÖDINGER’S TIME INDEPENDENT WAVE EQUATION:-
 Schrödinger’s equation is a D.E for debroglie’s waves associated with a
particle
and thus describes the motion of the particle.
 Now we introduce a wave function ψ associated with the moving particle.
 It is the basic equation in Quantum mechanics. It is derived from the de
Broglie’s
concept of matter waves.
 According to deBroglie’s a moving particle of mass ‘m’ is associated with a
wave
whose wavelength is λ.
 In classical mechanics the equation for a plane wave moving along X- direction
is
2π
given by y = a sin (x-vt) ------- (1)
λ
Where y = displacement
a = amplitude
x = position coordinate in x direction
Differentiating the above equation w.r.t ‘x’ we get
dy 2π 2π
=a cos (x-vt)
dx λ λ
2π
⇒ d 2y = - 4π2 a sin
2 2
(x-vt)
dx λ λ

⇒ d 2y = - 4π2 y (since eqa--- (1) )

2 2

dx λ

⇒ d 2y + 4π2 y = 0 ------- (2)

2 2

dx λ
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Schrodinger derived the time independent wave equation in Quantum mechanics
h
by replacing y with ψ and λ =
mv
d 2ψ 4π 2 m 2 v 2 ψ
+ = 0 ------- (3)
dx 2 h2
We know that the total energy is sum of Kinetic energy and Potential energy.
Total energy E = K.E(U)+P.E(V)
1
E = U+V ⇒ U=E-V ⇒ mv2 = E-V
2
⇒ m2v2 = 2m(E-V)

d 2ψ 4π 2
Substituting this value in equation(3), we get + 2 2m(E-V)ψ = 0
dx 2 h

⇒dψ 8π 2
2

2
+ 2
m(E-V)ψ = 0
dx h

This is Schrodinger’s time independent wave equation in one direction.

h d 2ψ 8π 2
Put  = , the above equation becomes + m(E-V)ψ = 0
2π dx 2 4π 2  2

⇒dψ
2
2m
2
+ 2 (E-V)ψ =
dx 
0

For the same particle moving in 3 dimensional space, the equation becomes
2m
∇2 ψ + (E-V)
2
ψ= 0
∂2 ∂2 ∂2
where ∇is known as Laplacian operator. And ∇2 = + +
∂x 2 ∂y 2 ∂z 2
For a free particle, V = 0, then Schrdinger’s equation for a particle is
2m ψ
∇2 ψ + 2 E

=0

PHYSICAL SIGNIFICANCE OF wave function (Ψ):

♣ The wave function ψ is a complex quantity. It represents the variations of the
matter wave.
♣ ψ represents the probability of finding a particle in an atomic structure.
♣ we can say that wave function as probability amplitude since it is used to find
the
location of the particle.
♣ ψ2 is called probability density.
♣ The probability of finding a particle in a volume d τ is ψ2 d τ = ψ ψ*d τ
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♣ The probability of finding the particle in space at a particular time is P =
+
∞
∫ ψ dV
2
−∞

If P=0, the particle is absent, If P=1, the particle is present.

+
∞ +∞
∫ ψ dV = ∫
2
♣ The wave function is said to be normalized if −∞ −∞
ψψ ∗ dV =1.
♣ The wave function ψ must have a finite or zero value at any point.
♣ It must be single valued.
♣ It must be continuous and have a continuous first derivative every where.

♣ ψ has no physical meaning but when we multiply this with its complex
conjugate
the product ψ2 has physical meaning.

SCHRÖDINGER’S TIME DEPENDENT WAVE EQUATION:-

♣ The Schrodienger time dependent wave equation can be obtained from
Schrodienger time independent wave equation by eliminating E.
♣ The function ψ varies harmonically with time i.e. at a rate determined
by angular frequency
♣ Let us find the wave equation satisfied by ψ (r,t)=ψ (r) ------------(1)
Diff equ—(1) w.r.to t, we have

=-i �(r) ⇒ =-i �(r,t) -------------------(2)

We know that =2πn=2πγ and We know that E=h ⇒ =

On substituting these values in equation (2) we have

= � ⇒ = ⇒ =E �-------------------(3)
♣ The schrodienger time independent wave equation becomes

2m
+ (E-V)ψ = 0
2
2m 2m
⇒ + 2 Eψ - 2 Vψ = 0
 
2m Eψ + Vψ
⇒ =
2

⇒ Eψ = + Vψ ------------- (4)
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From eq (3) & (4) we have + V )� ------ (5)

This is called Schrödinger time dependent wave equation because it involves

time.

Here +v is called Hamiltonian operator and is denoted by H while

operator
∂ ψ given Eψ from equ ---(3).
i , operated on
∂t
Thus equ ------- (5) can be written as Hψ = Eψ

PARTICLE IN ONE DIMENSIONAL POTENTIAL BOX:

Consider a particle travels along X- axis and is confined between x=0

and x=L . Here the particle has no chance of penetrating the walls. The box can
be regarded as a potential well of width L with potential walls of infinite height at
x=0 and x= L.
We take V(x) = 0 with in the potential well
and V(x) = ∞ out side the potential.
i.e. the boundary conditions are V(x) = 0, 0 < x < L
V(x) = ∞, L ≤ x ≤ 0.

Particle in a Potential well

The time independent Schrödinger wave equation is

∂2 Ψ 2m(E − V )
+ Ψ=0
∂x2 2
Inside the potential well, it can be written as
∂2 Ψ 2mE
+ Ψ (x) = 0 ----- (1) [∵ V = 0 for a free
∂x 2 2
particle]
∂2 Ψ 2mE
+ k2 Ψ (x) = 0 -------- (2) where k2 = 2 ---- (3)
∂x2 
The solution of the equation(1) can be written as Ψ (x) = A sinkx + B coskx
Where A & B are constants and ‘K’ is called wave vector. To evaluate A and B, we
must apply boundary conditions.
At x = 0, Ψn = 0
⇒ 0 = 0+B
⇒ B=0
At x = L, Ψn = 0
⇒ 0 = A sin kL
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⇒ kL = nπ
nπ
⇒k =
L
n2 π2
⇒ k2 = --------- (4)
L2
2mE n2 π2 n2 π2  2 n2 h2
From (3) and (4), we get 2 = ⇒ E= =
 L2 2mL 2 8mL 2
n2 h2
⇒ En = ------- (5)
8mL 2

Thus solution becomes

nπ
Ψ (x) = A sin   x -------- (6) which represents energy of nth
L 
quantum number.
Let us find the value of A by considering normalized condition i.e.,
L
2
∫ψ
2
dx =1 , we get A=
0 L
2 nπ
⇒ Ψ (x) = sin   x where n is quantum number.
L L 
According to equation --- (5) the energy values of the electron are discrete. The
wave functions and the corresponding energies En are also called Eigen functions
and Eigen values rrespectively. These wave functions and energy levels are
shown in the figure.

Fig: Wave functions and energies of a particle in a potential level

If the particle is present in a 3 dimensional potential box of length L, then

eigen function is given by
8 n1π n 2π n3π
Ψn = L3 sin k1x sin k2y sin k3z where k1 = L , k2 = L and k3 = L
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2 2
n h
The eigen values are given by ⇒ En = 2
2 2 2
where n2 = n1 + n2 + n3 these
8mL
three integers n1, n2, n3 are quantum numbers.
NOTE: 1) Several combinations of n1, n2, n3 may give different wave functions but
of
same energy values. These energy values are said to be Degenerate.
Ex: (1,1,2), (1,2,1) and (2,1,1)
2) Several combinations of n1, n2, n3 may give different wave functions and
different energy values. These energy values are said to be Non-
Degenerate.
Ex: (1,1,1) and (2,2,2)