3.

QUANTUM MECHANICS

MILESTONE

1. Introduction
2. Wave-particle duality of radiation and matter
3. De-Broglie hypothesis
4. Concept of phase velocity and group velocity (qualitative)
5. Heisenberg Uncertainty Principle
6. Wave-function and its physical significance
7. Schrodinger’s equations: time independent and time dependent
8. Application of Schrodinger’s time independent wave equation –
8a.Particle enclosed in infinitely deep potential well (Particle in Rigid Box)
8b.Particle in Finite potential well (Particle in Non-Rigid box) (qualitative)
9. Tunneling effect, tunneling effect examples (principle only): Alpha Decay,
10. Scanning Tunneling Microscope, Tunnel diode
11. Introduction to quantum computing

1. Introduction

• Quantum mechanics (QM) is a physical science dealing with the behavior of

matter and energy on the scale of atoms and subatomic particles / waves.
• Quantum mechanics (QM) gives accurate prediction of the physical behavior
of systems, including systems where Newtonian mechanics fails.
• Although foundations of QM started in early 1800s, its real beginnings date
from the work of Max Planck in 1900 and Planks hypothesis serve as one of
the fundamental equations in QM.
• Quantum mechanics plays important role in various engineering fields such as
electrical engineering, material engineering, electronics engineering, transistor
and semiconductor designing, nanomaterials, photonics, spintronics, quantum
computing etc.
• Plank’s theory of thermal radiation, Einstein explanation of photoelectric effect,
Compton effect, emission and absorption of radiation by substance, black body
radiation proves that electromagnetic radiation consist of discrete invisible packet
of energy (h𝜈) is known asphoton hence proves particle nature of radiation.
• On other hand, macroscopic optical phenomenon like interference, diffraction and
polarization proved wave nature of electromagnetic radiation.
• From the second conclusion, we can say that EM radiation has dual nature. In
certain situation proves wave nature and in other prove particle nature.
• These wave and particle are only modes of energy transmission from one place to
other.
• A particle means an object having definite position in space and they are
identifiable by their properties like mass, momentum, K.E., spin and electric
charge.
• A wave means periodically repeated pattern in space which specified by
wavelength, frequency, amplitude of disturbance, intensity.
• These two properties wave & particle of radiation can never be observed
simultaneously.
• This new and overwhelming/ cover completely ability of electromagnetic radiation
itself proves wave and particle nature and is now known as wave-particle dualism.
 2. Wave-Particle Duality of Radiation and Matter

• We know all object in our environment are composed of matter.

• Matter consists of a large number of Particles of atomic dimensions.
• The material particle in motion specified by mass (m), velocity (V), momentum
(P=mv) and energy(E).
• Different phenomenon like photoelectric effect, black body radiation etc, have
proved that Electromagnetic radiation has particle nature.
• Optical phenomenon like interference and diffraction have proved that
Electromagnetic radiation has wave nature.
• We call this twofold nature the particle-wave duality, meaning that EM radiation
has both particle and wave properties.
• The EM radiation we once thought to be a pure wave has particle properties,
similarly, matter has both particle and wave properties.
• De-Broglie proposed that like radiation, matter should also exhibit wave nature.
• De Broglie took both relativity and quantum mechanics into account to develop the
proposal that all particles have a wavelength.
 3. De-Broglie’s hypothesis

• In 1924, Louis de Broglie proposed a new speculative hypothesis that electrons and
other particles of matter can behave like waves and wave-particle duality is not
property of radiation but it is a universal characteristic of nature.

• According to him, although matter composed of particles and shows particle nature,
but it can also exhibit a wave like property.
• According to De-Broglie’s hypothesis “a moving particle always has a wave
associated withit and motion of particles is guided by that wave in a similar manner
as photon controlled by a wave.’
• The particle-wave duality refers to the fact that all particles—those with mass and
 those without mass—have wave characteristics.
• For any photon,
𝐸
𝜈 = , & 𝜆 = ℎ/𝑝.
ℎ
From these equations, left hand side of these equation show wave aspect (frequency
and wavelength) and R.H.S. shows particle nature (energy and momentum).
• Therefore, Plank’s constant (h) acts as a bridge between particle and wave aspects.
• The de Broglie wavelength λ, associated with a particle and is related to its
momentum, through the Planck’s constant;

ℎ ℎ
𝜆= = -------------- (1)
𝑝 𝑚𝑣

Where, m= mass of material particle and v- velocity

• The expression for wavelength can be derived using Planks -Einstein equations
𝐸 = ℎ𝜈 − − − − − − − −(2)

𝐸 = 𝑚𝑐 2 − − − − − − − −(3)

From above equation we have;

ℎ𝜈 = 𝑚𝑐 2
∴ ℎ𝜈 = 𝑚𝑐 × 𝑐
∴ ℎ𝜈 = 𝑝 × 𝜈𝜆

ℎ ℎ
∴𝜆= =
𝑝 𝑚𝑣
 De-Broglie wavelength in terms of K.E

We know
ℎ ℎ
𝜆= =
𝑝 𝑚𝑣
𝑚𝑣 2 𝑚2 𝑣 2
But 𝐸= =
2 2𝑚

𝑝2
=
2𝑚
𝑝2 = 2𝑚𝐸

𝑝 = √2𝑚𝐸
ℎ
𝜆=
√2𝑚𝐸
This is De-Broglie wavelength (𝜆) in terms of kinetic energy (E)
De-Broglie wavelength in terms of Potential difference (P.D)

• To calculate the De-Broglie wavelength of electron, we know that for an electron

kinetic energy is provided by electrical energy.
∴Kinetic energy = Electrical energy
𝑚𝑣 2
= 𝑒𝑉
2

𝑚2 𝑣 2
= 𝑒𝑉
2𝑚

𝑝2
= eV
2𝑚

𝑝2 = 2𝑚𝑒𝑉
 𝑝 = √2𝑚𝑒𝑉

ℎ ℎ
𝜆= =
𝑝 √2𝑚𝑒𝑉
12.26 0
𝜆= 𝐴 For Electron only
√𝑉

Where,

ℎ = 6.63 × 10−34 𝐽. 𝑆.

𝑚𝑒 = 9.1 × 10−31 𝐾𝑔

𝑒 = 1.6 × 10−19 𝐶.

4. Concept of group velocity and phase velocity

https://in.pinterest.com/pin/354940014355556566/

http://cs.westminstercollege.edu/~ccline/courses/phys301/GroupPhaseVelocity
/vpvg.html
Phase velocity
• The velocity with which wave propagates is phase velocity (Vp).

• The phase velocity of a wave is the rate at which the wave propagates in some

medium.
• The phase velocity also known as wave velocity of monochromatic wave is the

velocity with which definite phase (i.e. crest, trough etc) of wave propagates in
medium.
Group velocity
• Wave group is a series of individual waves of different wavelength, when interfere

with each other results in variation in amplitude and the velocity with which hump
i.e. wave group travels is called group velocity (Vg).
 Group Velocity
• Consider formation of wave group by superposition of two waves of same
amplitude A but slightly different angular frequencies ( 𝜔) and propagation
constants (k).
• Let two waves be expressed as,
𝑦1 = 𝐴𝑠𝑖𝑛 (𝜔𝑡 − 𝑘𝑥)
𝑦2 = 𝐴𝑠𝑖𝑛 [(𝜔 + 𝑑𝜔)𝑡 − (𝑘 + 𝑑𝑘)𝑥]
• The resultant displacement Y at any time t and position x is given by,’
𝑌 = 𝑦1 + 𝑦2

𝑌 = 𝐴 𝑠𝑖𝑛 (𝜔𝑡 − 𝑘𝑥) + 𝐴𝑠𝑖𝑛 [(𝑤 + 𝑑𝜔)𝑡 − (𝑘 + 𝑑𝑘)𝑥]

We know, 𝑆𝑖𝑛𝐶 + 𝑆𝑖𝑛𝐷 = 2𝑆𝑖𝑛 [(𝐶 + 𝐷)/2]𝑥𝐶𝑜𝑠[(𝐶 − 𝐷)/2
𝑑𝜔 𝑑𝑘
𝑌 = 2𝐴𝐶𝑜𝑠 {[( ) 𝑡] − [( ) 𝑥]} 𝑥
2 2
𝑆𝑖𝑛{[(2𝜔 + 𝑑𝜔)/2)𝑡] − [(2𝑘 + 𝑑𝑘/2)𝑥]}
• But d𝜔& dk are very small as compared to 𝜔& k respectively.
• But 2𝜔 + 𝑑𝜔 ≈ 2𝜔
2𝑘 + 𝑑𝑘 ≈ 2𝑘
𝑑𝜔 𝑑𝑘
𝑌 = 2𝐴𝐶𝑜𝑠 {[( ) 𝑡] − [( ) 𝑥]} 𝑥 𝑆𝑖𝑛(𝜔𝑡 − 𝑘𝑥)
2 2
• This equation shows wave of angular frequency (𝜔) and propagation constant (k).
• The amplitude varies as per cosine term with angular frequency (d 𝜔 /2)
 andPropagation constant (dk/2).
• The effect of this amplitude variation is to produce successive wave groups.
• The wave velocity or phase velocity is,
𝑉𝑝 = 𝜈𝜆 = 2𝜋𝜈/(2𝜋/𝜆) = 𝜔/𝑘 --------------- Phase velocity

And group velocity is given by,

𝑉𝑔 = 𝑑𝜔/𝑑𝑘

Relation between phase velocity and group velocity

• We know,
𝜔
𝑉𝑝 = − − − − − − − − − (1)
𝑘
𝑑𝜔
𝑉𝑔 = − − − − − − − − − −(2)
𝑑𝑘
𝐷𝑖𝑓𝑓. 𝑒𝑞𝑛 (1) 𝑤. 𝑟. 𝑡. 𝑘
𝑑𝑉𝑝/𝑑𝑘 = (1/𝑘)[(𝑑𝜔/𝑑𝑘) − (𝜔/𝑘)]
𝑑𝑉𝑝 𝑑𝑤 𝜔
𝑘( ) = [( 𝑑𝑘 ) − ( 𝑘 )]
𝑑𝑘
𝑘(𝑑𝑉𝑝/𝑑𝑘) = 𝑉𝑔 − 𝑉𝑝
𝑉𝑔 = 𝑉𝑝 + 𝑘(𝑑𝑉𝑝/𝑑𝑘 )----------------- (3)

𝑂𝑟
𝑉𝑔 = 𝑉𝑝 − 𝜆(𝑑𝑉𝑝/𝑑𝜆) ------------------- (4)

Equation (3) and (4) shows relationship between phase velocity and group velocity.
Relation between phase velocity and group velocity for De-Broglie’s wave
We know,

𝜔 = 2𝜋𝜈
= 2𝜋𝐸/ℎ

2𝜋𝑚𝑐 2
=
ℎ

2𝜋𝑚0 𝑐 2
𝜔= --------------- (1)
𝑣2
ℎ√1− 2
𝑐

2𝜋
𝐾=
𝜆

2𝜋𝑝
=
ℎ

2𝜋𝑚𝑣
=
ℎ
2𝜋𝑚0 𝑣
𝐾= ---------------- (2)
𝑣2
ℎ√1− 2
𝑐

Divide equation (1) by (2)

𝑣2
𝜔 2𝜋𝑚0 𝑐 2 ℎ √1 −
𝑐2
= ×
𝑘 𝑣2 2𝜋𝑚0 𝑣
ℎ √1 − 2
𝑐

𝝎 𝒄𝟐
𝑽𝒑 = = ------------------- --- (3)
𝒌 𝒗

𝑑𝜔 𝑑𝜔/𝑑𝑣
𝑣𝑔 = =
𝑑𝑘 𝑑𝑘/𝑑𝑣
𝑑𝜔 2𝜋𝑚0 𝑣 𝑣 2 −3
= (1 − 𝑐 2 ) 2 ---------------(4)
𝑑𝑣 ℎ
𝑑𝑘 2𝜋𝑚0 𝑣 2 −3
= (1 − ) 2 -------------- (5)
𝑑𝑣 ℎ 𝑐2
 Divide (4) by (5)

𝑑𝜔 𝑑𝜔/𝑑𝑣
𝑣𝑔 = = =𝑣
𝑑𝑘 𝑑𝑘/𝑑𝑣

𝑉𝑔 = 𝑣

𝑐2 𝑐2
𝑉𝑝 = =
𝑣 𝑣𝑔

𝑣𝑝 × 𝑣𝑔 = 𝑐 2

• This is relation between phase velocity and group velocity.

5. Heisenberg Uncertainty Principle

• In 1927, Heisenberg proposed a very interesting principle, which directly explains

difficulty produced due to dual nature of matter, known as uncertainty principle.
• In classical mechanics, a moving particle at any instant has fixed position in space
and a definite momentum.
• In wave mechanics particle is described in terms of wavelength.
• After de Broglie proposed the wave nature of matter, many physicists, including
Schrödinger and Heisenberg, explored the consequences. The idea quickly
emerged that, because of its wave character, a particle’s trajectory and destination
cannot be precisely predicted for each particle individually.
• A particle is always localized in space and hence a wave packet or wave group
represents moving particle. The particle lies somewhere in wave packet and
probability of finding particle at given point is proportional to wave amplitude at
that point.
• Therefore, although particle lies within, wave packet moving with group velocity,
it is impossible to determine exact position and exact velocity at any particular
moment.
• There is always certain uncertainty in experimental measurement of position and
momentum of particle of small size like an electron in motion.
• There is a certain probability of finding the particle at a given location, and the
overall pattern is called a probability distribution.

• We know, Newtonian mechanics is applicable to motion of microscopic particles.

There are two situations,

i) Infinitely small wave packet

ii) Wide wave packet

Narrow wave packet

• In case of Narrow Wave packet amplitude is large over small region of space and
is negligible elsewhere.
• Due to this small region of space we can determine position of particle, Hence,
position of Particle can be fixed with minimum error or uncertainty.
• But at the sametime wavelength (λ) and hence momentum (p=h/λ) cannot be
measured accurately and hence is uncertain.

Wide wave packet

• If wave packet is sufficiently wide then wavelength (λ) and hence momentum (p)
can be determined very easily with more accuracy.
• But we cannot find the position of particle.
• Therefore, by using Narrow Wave packet and Wide wave packet, shows certainty
about momentum involve complete uncertainty about position and vice-versa.
• Hence, we never determine simultaneously both momentum and position of a
moving particle.

Narrow Wave Packet Wide Wave Packet

• We never calculate particular position at particular instant and has particular
velocity atthat Instant. Therefore, they only give us limits within which position
and momentum can be determined i.e. they only give probability.
• Heisenberg was 1st to realize this effect and then he expressed them mathematically
by means of relation known as uncertainty principle.’
• The principle gives that “It is impossible to determine accurately and
simultaneously the values of both position and momentum of physical variables
which describe behavior of atomic system.”
• There is always uncertainty between position and momentum. Therefore, particle
is expressed by writing (x + Δx) and Px+ ΔPxrespectively.
• Therefore, uncertainty principle also states that “in any simultaneous determination
 of position and momentum of a particle of atomic size, the product of uncertainties
in position and in momentum is greater than or equal to planks constant h.
• Therefore, product Δx. ΔPx ≥h
• More precisely, uncertainty principle is expressed by relation,
Δx. ΔPx≥ħ-------------(ħ =h/2)
Uncertainty Principle Applied to Energy (E) and Time (t)
1
𝐸= 𝑚𝑣 2
2

𝐷𝑖𝑓𝑓𝑒𝑟𝑒𝑛𝑡𝑖𝑎𝑡𝑒 𝑎𝑏𝑜𝑣𝑒 𝑒𝑞𝑢𝑎𝑡𝑖𝑜𝑛

1
∆𝐸 = 𝑚. 2𝑣∆𝑣
2
∆𝐸 = 𝑣. (𝑚∆𝑣)
As, p = mv
∆𝑝 = 𝑚∆𝑣
∆𝐸 = 𝑣∆𝑝
As,
∆𝑋
𝑣=
∆𝑡
∆𝑋
∆𝐸 = ∆𝑝
∆𝑡
∆𝐸∆𝑡 = ∆𝑋. ∆𝑝
According to uncertainty principle,
∆𝑋. ∆𝑝 ≥ ℎ
∆𝐸∆𝑡 ≥ ℎ
 6. Concept of Wave Function and Probability Interpretation

https://en.wikipedia.org/wiki/Wave_function

• Wave function= ψ (r̄ ,t) is nothing but a variable quantity which mathematically
describes the wave characteristics of moving particle.
• The wave variable associated with matter waves is called wave function ψ and
mathematically it represents motion of particles.
• The value of the wave function of a particle at a given point of space and time
(x,y,z,t) is related to the likelihood of finding the particle that point (x, y, z) at
given time (t).
• For sound waves pressure is wave variable which varies with space and time and
they can exist only within a material medium.
• Wave function, ψ=ψ (r̄,t) is analogous to pressure (P) in sound waves and
electric field (Ē ) in electromagnetic waves.
• The wave function may be positive, negative or it may be a complex (ψ= A +
iB) quantity and complex quantities does not have any direct significance.
• However, Max Born in 1926 suggested that the quantity probability density.

|ψ2|=ψ*ψ = (A+iB). (A−iB) =A2+B2

is always real and positive. So it has physical significance.
• The quantity P=|ψ(r̄, t)2 |/dV gives probability of finding moving particle at
given point at given time. The term |ψ(r̄, t)2 | is also called as probability
density and ψ(r̄ ,t) as probability amplitude.
Physical significance of ψψ* and ψ2

• In 1926, Max Born gave a physical interpretation of wave function ψ.

• The wave function Ψ itself has no physical significance.
• According to Max Born, ψ2 represents the probability density i.e. it represents
probability per unit volume, it shows some particles found which described by
wave function (ψ) at particular time, at particular point (x, y, z) in volume.
• If wave function is complex, its probability density given by product ψψ*.

• When value of Ψ2 is large, probability of finding particle there is strong and for
small value, probability of finding particle is less.

• If Ψ2 = 0, means absence of particle at that point at time t.

• The wave function ψ described as particle considered as being spread out in space,
but it does not mean that particle is also spread out.

• The Ψ2represents probability density, so probability of finding particle within a

volume element dv = dx dydz will be given by, P =Ψ2 dv.

• The total probability of finding particle somewhere in space at all time is unity,
Hence, should satisfy condition
+∞
∫−∞ 𝛹 2 dv =1

+∞
∭−∞ 𝛹 2 𝑑𝑥 𝑑𝑦 𝑑𝑧 = 1 --------------- (1)

• The wave function that satisfies by equation (1) is called a normalized wave
function. It
• If wave function is to represent a moving material particle, it should satisfy
following condition gives normalization condition.
a) ψ should be a normalized wave function.
b) ψ should be a single valued function of space and time.
c) ψ should be finite.
𝜕𝛹 𝜕𝛹 𝜕𝛹
d) ψ and its derivatives , , must be continuous everywhere in the
𝜕𝑥 𝜕𝑦 𝜕𝑧
 region.
• A wave function which satisfies all above condition called as a well-behaved
function.
7. Schrodinger’s Equation

• Erwin Schrodinger in 1926 developed wave equations that represent matter

waves mathematically which are associated with a moving particle.
• These are linear partial differential equation helpful in understanding the nature
of matter waves in quantum-mechanical systems.
• Schrodinger’s equation defines the wave properties of sub atomic particles and
also predicts particle- like behavior. These equations are basically wave
equations predicting the probability of events or outcome which can be applied
in various fields.
• The Schrodinger’s equation is used to find the allowed energy levels of
quantum mechanical systems.
• The associated wave-function gives the probability of finding the particle at a
certain position.
• The solution to this equation is a wave that describes the quantum aspects of a
system.
• The electronic structure of atoms and molecules can be well explained using
Schrodinger equation.
• The shape of orbitals and their orientations can be described.

dinger’s time independent wave equation

Schro

STEP 1

• The general differential equation for a wave function ‘Ψ’, travelling with
velocity ‘u’ in three dimensions is,
 𝜕2 𝛹 𝜕2 𝛹 𝜕2 𝛹 𝜕2 𝛹
= 𝑢2 [ + + ]
𝜕𝑡 2 𝜕𝑥 2 𝜕𝑦 2 𝜕𝑧 2

𝜕2 𝛹
= 𝑢2 𝛻 2 𝛹 ------------------------------ (1)
𝜕𝑡 2

𝜕2 𝜕2 𝜕2
Where, 𝛻 2 = 2
+ 2
+ = Laplacian operator.
𝜕𝑥 𝜕𝑦 𝜕𝑧 2

STEP 2

• The general solution of equation is of the form,

𝛹(𝑥, 𝑦, 𝑧, 𝑡) = 𝛹0 (𝑥, 𝑦, 𝑧)𝑒 −𝑖𝜔𝑡

Where, Ψ0(x,y,z) is the amplitude of wave at point (x,y,z).

• The above equation can also be written as,

Ψ (r,t) = Ψ0 (r) 𝑒 −𝑖𝜔𝑡 -------------------- (2)

STEP 3

• Differentiating equation (2) partially with respect to t twice,

𝜕𝛹
= −𝑖𝜔𝛹0 𝑒 −𝑖𝜔𝑡
𝜕𝑡

𝜕2𝛹
= (−𝑖𝜔)(−𝑖𝜔) 𝛹0 𝑒 −𝑖𝜔𝑡
𝜕𝑡 2
𝜕2𝛹
2
= −𝜔2 𝛹0 𝑒 −𝑖𝜔𝑡
𝜕𝑡

But, Ψ= 𝛹0 𝑒 −𝑖𝜔𝑡

𝜕2𝛹
2
= −𝜔2
𝜕𝑡

STEP 4
 Substitute in equation (1)

−𝜔2 𝛹 = 𝑢2 𝛻 2 𝛹

𝜔2
𝛻2𝛹 + 𝛹 = 0 ---------------------- (3)
𝑢2

𝑢
𝜔 = 2𝜋𝜈 = 2𝜋
𝜆

𝜔 2𝜋
=
𝑢 𝜆

𝜔2 4𝜋 2
= 2
𝑢2 𝜆

From De-Broglie hypothesis for matter waves

ℎ
𝜆=
𝑝

ℎ2
𝜆2 = ------------------ (4)
𝑝2

STEP 5
• The total energy (E) of particle is a sum of Kinetic energy (1/2 mV 2) and potential
energy (V).

1
𝐸= 𝑚𝑣 2 + 𝑉
2

𝑚2 𝑣 2
= +V
2𝑚

𝑝2
∴𝐸= +𝑉
2𝑚

∴ 𝑝2 = 2𝑚(𝐸 − 𝑉)
• Substitute in equation (4)

2
ℎ2
𝜆 =
2𝑚(𝐸 − 𝑉)

𝜔2 2
2𝑚(𝐸 − 𝑉)
= 4𝜋 ×
𝑢2 ℎ2

𝜔2 8𝜋 2 𝑚(𝐸 − 𝑉)
=
𝑢2 ℎ2

Substitute in equation (3)

8𝜋 2 𝑚(𝐸 − 𝑉)
2
𝛻 𝛹+ 𝛹=0
ℎ2
ℎ
• The quantity appears very frequently in quantum mechanics and hence is
2𝜋
ℎ2
substituted as ђ. So ђ2 =
4𝜋

2𝑚
𝛻2𝛹 + (𝐸 − 𝑉)𝛹 = 0
ђ2

This is Schrodinger’s time independent wave equation.

dinger’stimedependent wave equation

Schro

STEP 1

• The general differential equation for a wave function ‘Ψ’, travelling with
velocity ‘u’ in three dimensions is,

𝜕2 𝛹 𝜕2 𝛹 𝜕2 𝛹 𝜕2 𝛹
= 𝑢2 [ + + ]
𝜕𝑡 2 𝜕𝑥 2 𝜕𝑦 2 𝜕𝑧 2

𝜕2 𝛹
= 𝑢2 𝛻 2 𝛹 ------------------------------ (1)
𝜕𝑡 2
 𝜕2 𝜕2 𝜕2
Where, 𝛻 2 = 2
+ 2
+ = Laplacian operator.
𝜕𝑥 𝜕𝑦 𝜕𝑧 2

STEP 2

• The general solution of equation is of the form,

𝛹(𝑥, 𝑦, 𝑧, 𝑡) = 𝛹0 (𝑥, 𝑦, 𝑧)𝑒 −𝑖𝜔𝑡

Where, Ψ0(x,y,z) is the amplitude of wave at point (x,y,z).

The above equation can also be written as,

Ψ (r,t) = Ψ0 (r) 𝑒 −𝑖𝜔𝑡 -------------------- (2)

STEP 3

• Differentiating equation (2) partially with respect to t,

𝜕𝛹
= −𝑖𝜔𝛹0 𝑒 −𝑖𝜔𝑡
𝜕𝑡
𝜕𝛹
= −𝑖𝜔Ψ ----------------------- (3)
𝜕𝑡

As ω =2πν and E =hν

But, Ψ= 𝛹0 𝑒 −𝑖𝜔𝑡

𝜕𝛹 −𝑖2𝜋𝐸
= 𝛹
𝜕𝑡 ℎ
−ℎ 𝜕𝛹
𝐸𝛹 =
𝑖2𝜋 𝜕𝑡

𝑖ℎ 𝜕𝛹
𝐸𝛹 = -------------------- (4)
2𝜋 𝜕𝑡

STEP 4

• Schrodinger’s time independent equation is,

 2
8𝜋 2 𝑚(𝐸 − 𝑉)
𝛻 𝛹+ 𝛹=0
ℎ2

−ℎ2
Multiply by
8𝜋2 𝑚

−ℎ2 2
∴ ∇ 𝛹 − (𝐸𝛹 − 𝑉𝛹) = 0
8𝜋 2 𝑚

−ℎ2
∴ ∇2 𝛹 + 𝑉𝛹 = 𝐸𝛹
8𝜋2 𝑚

−ℎ2 𝑖ђ 𝜕𝛹
∴ ∇2 𝛹 + 𝑉𝛹 = ,
8𝜋2 𝑚 2𝜋 𝜕𝑡

𝑖ђ 𝜕
Where, E = = Energy operator
2𝜋 𝜕𝑡

This is Schrodinger’s time dependent wave equation.

8. Applications of Schrodinger’s Time Independent Wave Equation

• The Schrodinger equation is used to find the allowed energy levels of quantum
mechanical system.
• The wave function associated with motion of atomic/molecular systems gives the
probability of finding the particle at a certain position.
• The Schrodinger equation can be used to describe the behavior of a particle in a
field of force.
• We will now apply Schrodinger's wave equation in several examples using various
potential functions.
• These examples will demonstrate the techniques used in the solution of
Schrodinger's differential equation and the results of these examples will provide
an indication of the electron behavior under these various potentials
 8a. Particle in a rigid box (infinite potential well)

• If a quantum particle is in a potential well and the total energy of the particle is less
than the height of the potential well, it is considered as trapped inside the well.
• In classical mechanics this particle can vibrate back and forth due to collision with
walls but cannot escape out from the well. In quantum mechanics, it is called as
bound state.
• Consider a quantum particle of mass 'm' restricted to move along x axis between
x=0 and x=L with velocity,' v' inside infinite rigid one-dimensional box of length L
as shown in figure.
• The potential can be taken as V(x) = 0inside and since it cannot escape so potential
outside the box is taken as V (x) = ∞.
• Schrodinger time independent wave equation can be applied in order to estimate
various energy states of particles.
• For such cases equation can be as following.

𝜕2 𝛹 2𝑚
+ (𝐸 − 𝑉)𝛹 = 0
𝜕𝑥 2 ђ2

But inside the box, V(x) = 0

 𝜕2 𝛹 2𝑚𝐸
∴ + 𝛹=0
𝜕𝑥 2 ђ2

𝜕2 𝛹
∴ + 𝑘 2 𝛹 = 0 , ------------ (1)
𝜕𝑥 2
2𝑚𝐸
Where 𝑘 2 =
ђ2

• This is second order linear differential equation.

• By solving equation (1), general solution for wave function can be written as.
𝛹(x) = Asin(kx) + BCos(kx) ----------------(2)
Where A and B are arbitrary constants can be determined by the boundary
conditions.
• Applying first boundary conditions, i.e. Ψ(x)=0 at x=0 we get
0=0+B
B=0
Put B = 0 in equation (2)
∴𝛹(x) = Asin(kx)
• Applying second boundary conditions i.e. Ψ(x)=0 at x=L we get
Asin(kL) =0
∴sinKL=0=nπ, …………….Where, n=1,2,3-----
(n=o is not possible because if n=o, then KL becomes zero which is not possible.)
∴KL= nπ
𝑛𝜋
∴𝐾=
𝐿
𝑛2 𝜋 2
∴ 𝐾2 =
𝐿2
2𝑚𝐸 𝑛2 𝜋 2
∴ =
ђ2 𝐿2

𝑛2 𝜋 2 ђ2
∴ 𝐸𝑛 = ×
𝐿2 2𝑚
ℎ
∴ 𝐵𝑢𝑡 ђ =
2𝜋
 𝑛2 𝜋 2 ℎ2
∴ 𝐸𝑛 = ×
2𝑚𝐿2 4𝜋2
𝑛2 ℎ 2
∴ 𝐸𝑛 =
8𝑚𝐿2

• This relation shows that energy En of quantum particle is not continuous but
discrete as shown in figure.
• Energy En is directly proportional to n2 and inversely proportional to mass of
particle and square of length of box.

Comparison of results in classical and quantum mechanics-Energy of Particle

• Classically-A particle enclosed in a rigid box can have any value of

energyfrom0to∞.Minimumenergymaybezero.
• Quantum mechanically-Only certain values that are integral multiple of h/2π.
• Minimum energy is not zero but have minimum energy.

Normalization of wave function

• For the particle in a rigid box with infinite walls, the probability of finding it
within the box must be equal to one.
• Therefore, condition for normalization is written as;
𝐿
∫ 𝛹 ∗ 𝛹𝑑𝑥 = 1
0

𝑛𝜋𝑥
𝛹(𝑥) = 𝐴𝑠𝑖𝑛 - ------------------------------(3)
𝐿

𝐿 𝑛𝜋𝑥 𝑛𝜋𝑥
-∫0 𝐴𝑠𝑖𝑛 𝐴𝑠𝑖𝑛 𝑑𝑥 = 1
𝐿 𝐿

𝐿
𝑛𝜋𝑥
𝐴 ∫ 𝑠𝑖𝑛2
2
𝑑𝑥 = 1
0 𝐿

𝐴2 𝐿 2𝑛𝜋𝑥
2
∫0 (1 − 𝑐𝑜𝑠 𝐿
) 𝑑𝑥 = 1

𝐴2 𝐿 1 𝐿 2𝑛𝜋𝑥
∫ (1𝑑𝑥) − ∫ (𝑐𝑜𝑠 𝑑𝑥)] = 1
2 0 2 0 𝐿

𝐿
[𝐴2 × -0] =1
2

𝐿
𝐴2 × = 1
2

2
𝐴= √
𝐿

Substituting value of A in Equation (3) wave function becomes.

2 𝑛𝜋𝑥
𝛹(𝑥) = √ 𝑠𝑖𝑛 -
𝐿 𝐿

• The above equation represents the wave function of the particle enclosed in
rigid box of length L.

• As ψ gives negative probability, probability density i.e. |ψ|2 determines the

 position of the particle inside the box.

• The wave function ψ and probability density |ψ|2 of the particle can be plotted.
• The locations where probability densities show peaks are the most probable
position of the particle.

• Normalized wave functions ψ1, ψ2, ψ3shown in figure and probability density
for first three wave functions 𝜳𝟐𝟏 , 𝜳𝟐𝟐 , 𝜳𝟐𝟑 are shown in figure.
Comparison of results in classical and quantum mechanics-Position of particle
• According to classical mechanics, a particle with any energy can be present at
any location inside the box.
• Quantum mechanically, probability of the particle being present in the box is
different according to its quantum number n.

• For example, at n=1, |ψ1|2 i.e. the probability of finding the particle is
maximum at L/2.

• Similarly, at n=2,|ψ2|2i.e. probability of finding the particle is maximum at

L/4and L =3L/4.
 8b. Particle in non-rigid box (Finite potential well)

• In real life situations potential energies are never infinite but there exist barriers of
finite height.
• Consider a particle of mass ’m’ traveling along x axis between x = 0 and x = L
is trapped inside a well of potential V0 see figure.
• In case of non-rigid box, it is divided into three regions, Region I (x ≤0),
region II 0 < x < L and third region is at the right side of box where X ≥ L.
• Consider the energy of particle E <V0. Classically, the particle strikes the walls
of the well. It is reflected and cannot enter regions II and III.
• Apply Schrodinger’s time-independent wave equation for three regions.
2𝑚(𝐸 − 𝑉0)
𝐹𝑜𝑟 𝑅𝑒𝑔𝑖𝑜𝑛 𝐼, ∇2 𝛹1 (𝑥) + 𝛹1 (𝑥) = 0 , 𝑥 ≤ 0
ђ2

2𝑚𝐸
𝐹𝑜𝑟 𝑅𝑒𝑔𝑖𝑜𝑛 𝐼𝐼, ∇2 𝛹2 (𝑥) + 𝛹2 (𝑥) = 0 , 0 < 𝑥< 𝐿
ђ2

2𝑚(𝐸 − 𝑉0)
𝐹𝑜𝑟 𝑅𝑒𝑔𝑖𝑜𝑛 𝐼𝐼𝐼, ∇2 𝛹3 (𝑥) + 𝛹3 (𝑥) = 0 , 𝑋 ≥ 𝐿
ђ2

• The solution of differential equation in region II is very similar to particle in

rigid box, so itsequation and solution is given below.
 𝜕 2 𝛹2 (𝑥) 2𝑚𝐸𝛹2 (𝑥)
+ =0
𝜕𝑥 2 ђ2
𝜕2 𝛹2 (𝑥)
+ 𝑘 2 𝛹2 (𝑥) = 0 ,
𝜕𝑥 2

2𝑚𝐸
But 𝑘 2 =
ђ2

ψ2(x) = Ceikx+De−ikx

• But, for region I and region III are different. Although classically particle cannot
escape from region I ((∴E<V0 ) there is small probability that quantum particle
can be found in region I or III.

• For this one can solve differential equation by taking

2𝑚(𝐸−𝑉0 )
𝑘′2 = − Equations and wave functions for region II and III are,
ђ2

𝜕2 𝛹1 (𝑥)
For Region I, − 𝑘′2 𝛹1 (𝑥) = 0
𝜕𝑥 2

Therefore, 𝜓1 (𝑥) = 𝐴𝑒 𝑘′𝑥 + 𝐵𝑒 −𝑘′𝑥

𝜕2 𝛹3 (𝑥)
For Region III, − 𝑘 2 𝛹3 (𝑥) = 0
𝜕𝑥 2

′
Therefore, 𝛹3 (𝑥) = 𝐸𝑒 𝐾 𝑥 + 𝐹𝑒 −𝑘′𝑥

• Applying boundary Conditions at x = 0 and x = L as following values of

arbitrary constants A,B,C,D,E and F can be found.
𝜓1(𝑥=0) = 𝜓2(𝑥=0)

𝜓2(𝑥=𝐿) = 𝜓3(𝑥=𝐿)
 𝜕𝛹1 𝜕𝛹2
( )𝑥=0 = ( )𝑥=0
𝜕𝑥 𝜕𝑥

𝜕𝛹2 𝜕𝛹3
( )𝑥=𝐿 = ( )
𝜕𝑥 𝜕𝑥 𝑥=𝐿

• Solving above equations values of A, B, C, D, E and F can be obtained.

Constants D in region I and E in region III should be zero in order to
satisfy the conditions ψ1=0|x→−∞andψ3=0|x→+∞.

Following conclusions can be drawn by solving Schrodinger’s equation for non-

rigid box of finite potential well.

• The wave functions are similar to those of infinite well. However, atthe
boundary wave function is not zero and it also extends a little outside the box
on either side.
• It means probability of particle penetrating through the wall is not zero but
there is small chance to find the particle at left and right sides of the box.
• Even though the particle energy E is less than the potential energy V0, there is a
definite probability that the particle is found outside the box.
9. Tunneling Effect

• According to classical ideas particle with energy less than potential barrier (E
<V0) striking to wall of potential barrier it cannot leak through it.
• However, quantum mechanics principle is different than classical one and
particle possess a wave like behavior which enables it to leak through barrier.
• This type of penetration of particles is known as tunneling effect.
• Tunneling effect plays an essential role in several physical phenomena, such as
the nuclear fusion that occurs as main source of energy inside stars like the
Sun.
• It has important applications in the tunnel diode, quantum computing(QC), and
in the scanning tunneling microscope(STM).
• The effect was predicted in the early 20th century, and its acceptance as a
general physical phenomenon came midcentury.
• Nature of wave function for particle showing wave-like behavior if passed
through step potential is shown in figure.
• Figure shows that where it is not possible to penetrate the particle in classical
case.
• But as per quantum mechanics particle strikes from left side (Region I) of
potential barrier where it has some amplitude at this wall part of wave function
reflected and part is transmitted to region II with slightly reduced amplitude
and at another boundary it again suffers reflection and transmission and it can
penetrate through the barrier with finite probability.
• Although its amplitude is quit less interestingly its energy is same.
• Thus, where region is classically forbidden for micro-particles quantum
particle can tunnel through barrier.

Tunneling Of Wave Function through Barrier

Alpha decay

• An alpha α particle consists of two protons and two neutrons bound together. (
4
2 He ).
• Alpha decay is a type of radioactive decay where an atomic nucleus emits an
alpha particle.

Binding energy of α-particle

• An α -particle is bounded inside the nucleus with energy around 25MeV which is
its potential barrier.
• Thus, classically α-particle requires a minimum energy of 25MeV to escape from
the nucleus.
Energy of emitted α-particle

• A free α-particle has energy of only around 4.8MeV.

Alpha Decay Α Decay- Wave Functions

• Thus, it is impossible for α-particle to escape from nucleus that has potential
barrier of 25MeV.

Tunneling of α-particle

• Quantum mechanically, de Broglie waves are associated with α particle.

• The wave function of α particles (and hence- particles themselves) has a very
small but definite value so that it can” tunnel” through the barrier of binding
 energy of nucleus and make free itself.

• The probability of escape of α particle is very small i.e., 1 in 1038 strikes i.e., α
particle has to strike potential well of nucleus 10 38 or more times before it
emerges, but it would definitely escape from the nucleus.

Tunnel diode

• Tunnel diode (or Esaki diode) was invented by Leo Esaki and received Nobel
Prize in Physics for the same.

• It is a PN junction device which exhibits negative resistance.

• It means when potential difference across tunnel diode is increases, current

through it decreases.

• Tunnel diode is capable of making very fast operations and hence it is useful in
microwave frequency region.

Principle of Tunnel diode

• In tunnel diode P and N regions are heavily doped of the order of 1 dopant in
103 atoms of intrinsic semiconductor. (For normal N and P - 1 dopant atom for
1028atoms of intrinsic semiconductor).

• The width of depletion layer is very narrow which is of the order of 10−8m.

• When a very small potential difference is applied across the PN junction, there
is a direct flow of electrons across the junctions even when electrons do not
have sufficient energy to cross the potential barrier of depletion region.

• Quantum mechanically, de Broglie waves are associated with the electrons.

• The wave function of electrons (and hence electrons themselves) has a very
small but definite value so that it can ”tunnel” across the depletion region or
potential barrier.

Tunnel Diode Symbol

Advantages and application tunnel diodes

• Very fast switching, long life, high-speed operation, low noise, low power
consumption are few advantages of tunnel diode.
• Applications-Tunnel diodes are used as logic memory storage devices,
relaxation oscillator circuits, ultra high- speed switch, FM receivers, etc.
10.Scanning Tunneling Microscope(STM)
http://www.chembio.uoguelph.ca/educmat/chm729/STMpage/stmconc.htm
https://makeagif.com/gif/principle-behind-the-working-of-scanning-tunneling-
microscope-stm-4tY1LW
• Scanning Tunneling Microscope (STM) is a non-optical microscope which is
used for observing surfaces of materials atom by atom.
Principle of STM
• In the STM, sharp tip of a tungsten needle is positioned a few angstroms away
from the sample surface.
• A small voltage is applied between the tip of the probe and the sample surface.
• Classically, electrons are not permitted to leave the surface of the solid and
enter into the regions of space.
• Quantum mechanically, de Broglie waves are associated with the electrons.
• The wave function of electrons (and hence electrons themselves) has a very
small but definite value so that it can tunnel across the gap between the tip and
the sample.
• The probability of tunneling electrons decreases exponentially as the distance
of the tip from the surface increases.
• The probe is scanned over the surface of solid. Due to the variation in surface
geometry of atoms, the tunneling current changes.
• When distance between atoms on the surface and tip is minimum, current
through tip is maximum. Current is less at other locations.
• By processing information of position of the probe versus tunneling current, at
 graphical image of the surface can be created.
Construction of STM

• Basically, STM include scanning tip, piezoelectric controlled scanner, tunneling

current amplifier, distance control and scanning unit, and computer.
• Scanning tip - The STM has a metal needle that scans a sample horizontally.
• The needle is so sharp that it has just a single atom on its tip.
• The distance between the tip and the surface is generally in the range of 0.5 to
1.0nm, i.e., 2 to 4 atomic diameters.
• A small potential difference typically a few mili-volts (mV) to a few Volts (V)
is applied to the sample and the STM tip.
• Working
• Tip of STM scans the sample surface and electrons tunnel from tip to the sample.
• This creates a tunneling current of the order of few pico amperes (pA) to a few
nano amperes (nA).
• This current is amplified and given to data processing unit.
• As the tip of the STM moves over the sample surface, its distance continuously
changes due to curvature of atoms.
• Thus, the output current also changes. Approximately, for a distance of an
atomic diameter, the current changes by a factor of 1000 times.
• Thus, STM is very sensitive.
• Processing the data ,the computer records the tunneling current at each location
over the surface and produces a 3D map of the sample surface.
• The periodic arrangement of atoms is visualized after processing of the data.

Applications of STM

• STM is used to study the arrangement of individual atoms on the solid

surfaces.
• STM can be used for examining characteristics of material surface including
roughness, surface defects and molecular size.
• The STM can be operated from temperatures ranging from 4K to 973K.
• Thus, various properties of the solids can be studied at lower and higher
temperatures.
• The strong electric field between tip and sample has been utilized to remove
atoms from the sample surface and drop or deposit there moved atoms at other
location.
• Thus, STM can manipulate atoms and plays very important role in
nanotechnology.

11. Introduction to Quantum Computing

 Principle and imitation of classical computing

• Classicalcomputing works on principles of Boolean algebra and logic gates

where computersmanipulate individual bits, which store information as binary
0 and 1 state.
• The transistors and capacitors in CPU can only be either in 0 (off) or 1(on)
state.
• In order to raising processing power, dimensions of transistors need tobe
reduced at the order of few nanometers to accommodate very large transistors
on a chip.
• But, at such nano scale, a threshold is reached and quantum mechanical effects
such tunneling, uncertainty principle becomes dominant.
• Hence, there is limit to the size of transistors at nano level and also on its
processing power.

Principle of quantum computing

• Quantum computing applies the properties of quantum physics to process

information.
• A number of elemental particles such as electrons or photons can be used for
storing the information.
• Either the charge of particles or polarization acts as a representation of 0 and/or
1.
• Each of these particles is known as a quantum bit, or qubit.
• A qubit is a unit of quantum information.
• Quantum computer uses mainly two principles of quantum mechanics
superposition and entanglement.
 Superposition
• A qubit can hold both values (0 and 1) at the same time which known as a
superposition state.
• Thus, at one time the number of computations possible in a quantum computer
is 2n, where n is the number of qubits used.
• For example, a quantum computer consisting of 500 qubits has a potential to
perform 2500 calculations in a single step.
• Entanglement
• Entanglement is correlation between particles acting asqubits such as photons,
electrons.
• By knowing the spin state of one entangled particle (up or down) we can know
the spin of its correlated particle.
• Quantum entanglement allows qubits separated by distances to interact with
each other instantaneously.
• When multiple qubits act coherently, they can process multiple operations
simultaneously.
• Thus, large information is processed within a fraction of the time.

Speed of Quantum Computer

• A classical computer has processing speed of few giga-hertz.

• Thus about 109 operations are possible per second. In quantum computing the
processing speed is measured in teraflops.
• Thus about 1012 operations can be performed per second. In 2015, Google and
NASA reported that then developed 1097-qubit D-Wave quantum computers
would be almost 100 million times faster than a regular computer chip.
• It is estimated that quantum computer would process the information within
few seconds that classical computer would take 10,000 years to solve.

Potential Applications of Quantum Computing

• Currently, quantum computers are in the stage of development.

• Based on estimation, it is predicted that quantum computers have tremendous
potential to deal with many challenges that are almost impossible to handle by
the existing classical computers.

Artificial intelligence
• Artificial intelligence requires analysis of data from images, videos and text.
• This data is available in vast quantity. For analyzing and processing this huge data,
traditional computers would requirethousands of years.
• Quantum computers would be able to process this data in few seconds.

Drug Design

• For many of the drugs, it requires trial and error methods to understand how
they will react.
• These methods are very expensive, complex and require much processing time.
• Using quantum computers, the process can be simulated more effectively.

Financial Optimization

• Currently classical computers are analyzing many financial tasks such as

market analysis, estimated returns, risk assessment, financial transactions, etc.
• It requires complex algorithms and tremendous computational time.
• By utilizing quantum technology great improvements could be achieved in
terms of times having and more accuracy.

Development of new materials

• In materials science to develop new materials or to increase efficiency of

existing materials, it requires lot of simulating.
• Although classical computers deal with these simulations, they have limitations
in terms of speed, accuracy and time.
• Quantum computers would be able to deal with these challenges more
effectively.
 Logistics and scheduling

• In industry optimizations are used in logistics and scheduling.

• Few examples, to optimize route based on real time traffic analysis.
• At present classical computing is heavily used to optimize these tasks.
• Some of the processes are very complicated for classical computers to handle.
• Quantum computing would be able to perform these tasks provide a solution in
terms of less time and more accuracy.

Cyber Security

• Cyber security is one of the biggest challenges of today.

• Malware and viruses spread through internet within fraction of seconds.
• It is very difficult for classical computing to handle these threats.
• Various techniques can be developed to deal with cyber security threats using
quantum machine learning approaches.

Dealing with encryption

• Security encryption methods are heavily used in defense, financial sectors, banks,
user data security, etc.
• Despite of heavy deployment of security measures using classical computing, these
organizations are under constantly under threat of cyber-attack.
• The complex encryptions such as 2048-bit RSA encryptions are extremely difficult
to deal with existing computing technologies.
• It would take around 10 15 years for classical computers to decode these
algorithms.
• It has been demonstrated that quantum computing would deal with these tasks very
easily.
• Software testing, Fault Simulation: Very large software programs have billions of
lines of codes.
• Using classical computers, it becomes difficult and expensive to verify the
correctness of the codes.
• Quantum computers can deal with these tasks very efficiently.