Module 1

Quantum Mechanics and Quantum Computing

Dr. F. Jyothi Serrao
Associate Professor
Dept. of Physics. SCEM
24PHG102C1/24PHG202C1

Quantum mechanics is a fundamental branch of physics, developed in the early 20th century to
address the limitations of classical mechanics and to provide a comprehensive framework for
understanding the behaviour of matter and energy at the atomic and subatomic scales. A cornerstone
of Quantum Mechanics is the Heisenberg Uncertainty Principle. This principle has profound
implications, highlighting the inherent probabilistic nature of quantum systems. Quantum
Mechanics has successfully explained a wide array of phenomena that classical mechanics could
not, ranging from the stability of atoms to the properties of semiconductors. It forms the foundation
for modern technologies like lasers and transistors and continues to drive advancements in fields
such as quantum computing.

Heisenberg’s Uncertainty principle:

Statement: “It is impossible to determine both position and momentum of the particle
simultaneously with complete accuracy and the product of uncertainties in the position and
ℎ
momentum is always greater than or equal to ”.
4𝜋

If x and p are the minimum uncertainties (errors) in the position and momentum of the particle,
h
then x .P 
4

The uncertainty principle is also expressed in terms of energy and time. i.e, E .t  h
4
Physical significance of Heisenberg’s uncertainty principle (HUP).
i) According to HUP, particle’s position and momentum or energy and time cannot be measured
accurately. This suggests that in the quantum world of particles, no measurement is accurate and
therefore one can go for the probability measurements.
ii) The estimation of probabilities is made by means of a mathematical function called ‘probability
density function’ in Quantum mechanics.
Application of Heisenberg’s uncertainty principle: - i.e., To prove the non–existence of
electron inside the nucleus:
-14
Ans: The diameter of the nucleus is of the order of 10 m. If the electron exists in the nucleus, it
can be anywhere within the diameter of the nucleus.
i.e, ∆x ≤10 -14 m
Then the minimum uncertainty in the momentum is determined using Heisenberg’s uncertainty

principle x Px  h
4

h 6.63  10 34
i.e., ∆px ≥ =
4 x 4  10 14

6.63  10 20
∆px ≥ = 0.528  10 -20 kg m/s
4

Which is the uncertainty in the momentum of the electron. But since the momentum of the
electron must at least be equal to the uncertainty in the momentum, we can write

p = 0.528  10 -20 kg m/s --------------- (1)

𝑝2
we know that, the kinetic energy of the electron 𝐸 = -------(2)
2𝑚
substituting equation (1) in (2)
(0.528 × 10−20)2
𝐸=
2 × 9.1 × 10−31
𝐸 = 1.5 × 10−11 𝐽
Expressing in eV
1.5 × 10−11
𝐸= 𝑒𝑉
1.6 × 10−19
𝑬 = 𝟗𝟑. 𝟕 𝑴𝒆𝑽 which is the K.E of the electron which exists inside the nucleus by theoretical
calculation
But β-decay experimental observation reveals that the maximum kinetic energy (K.E) of the β-
particles (electrons) coming out of the nucleus is only 3 to 4 MeV. This clearly shows that electrons
cannot exist within the nucleus.

Wave Function:- Wave function (𝜓 (Psi)) is a variable quantity which mathematically describes the
wave characteristics of a particle in a matter wave, it is a measure of the probability of finding the
particle at a given position and time.
If  = 0, it means the particle is not there at that instant.
If  = 1, it means the particle is definitely there at that instant.
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Properties of wave function:
1) The value of 𝜓 is related to the probability of finding a particle at a given space & at a given
time.
2)  must be single valued and finite everywhere

3) d or d must be continuous and single valued everywhere.

dx dt

4)  must be normalizable and it should not be infinity.

Physical significance of wave function:
1] Probability Density and Max Born’s interpretation:
The wave function is usually a complex function with both real and imaginary parts. If this is the
case, then it is difficult to give physical interpretation. To get a positive and real value, the wave
function 𝜓 is multiplied by its complex conjugate  * . Then the product 𝜓 ∗ 𝜓 = | is always a
positive real quantity and is called Probability Density. This interpretation is made by Max Born.
A large value of ||2 represents a larger probability of finding the particle. The probability of
finding the particle is zero at a point only if ||2=0 at that point. If ||2=1, the probability of finding
the particle is 100%, if ||2=0.5, the probability of finding the particle is 50% etc.
The probability of finding the particle in a certain volume dV (dV=dx.dy.dz) is equal to ||2 dV.

2] Normalization of the wave function: -

Normalization of a wave function is a mathematical procedure in quantum mechanics that ensures
that the total probability of finding a particle in any possible state is equal to 1.
𝑉
i.e ∫0 |𝛹|2 𝑑𝑉 = 1
+∞
Normalization for a particle in space is ∫−∞ |𝛹|2 𝑑𝑉 = 1
𝑥
Normalization for a particle in 1-dimension is ∫0 |𝛹|2 𝑑𝑥 = 1

Derivation: The time-independent Schrodinger’s wave equation for a particle in one

dimension:
According to the de-Broglie theory, the wavelength of the wave associated with a particle of mass
‘m’ moving with a velocity ‘v’ is given by
h h
= =
mv p

The wave function describing the de Broglie wave, travelling in positive x-direction can be written
in complex notation as
3
 Ψ =Aei(kx-ωt) ------------------(1)

Where A is the amplitude, k = , ω=2π and x is the position coordinate at time t

Differentiating eqn (1) twice, w.r.to x, we get

=ik Aei(kx-ωt)

= ik ik Aei(kx-ωt)
d 2
 2
 i 2 k 2
dx
d 2
2
 k 2
dx

Substitute k  2 in above eqn.



d 2  4 2
We get  2 
dx 2 

Or = --------------(2)

If a particle is moving in a field whose potential is V then,

Total energy of the particle E = Kinetic energy + Potential energy
i.e., E = K.E +V ----------(3)

The kinetic energy of a moving particle of mass m and velocity ‘v’ is given by 1 m 2 .
2

1 2 m2v 2 p 2 h2 1 h
mv    2. (   )
2 2m 2m  2 m p

K.E = =

Or, K.E = ------------(4)

Substitute eqn (2) in (4) We get

h2
K.E = .
2m
 h 2 1 d 2
K.E =  2 -----------(5)
8 m  dx 2
Substitute eqn (5) in (3) We get
 h 2 d 2
E  V
8 2 m dx 2
4
  h 2 d 2
 E V 
8 2 m dx 2

8 2 m d 2
( E  V )  
h2 dx 2
d 2 8 2 m
 2 ( E  V )  0
dx 2 h
This is the time-independent Schrödinger’s equation for a particle in one-dimension.

Operator Mechanism in Quantum Mechanics

An operator is a symbol or a code which directs one to perform an operation on the function, which
follows the symbol.
Eg: Mathematical operators
Example Operator Operation

3 Take the square root.

Quantum Mechanical operators

Physical observable Operator Operator symbol
Kinetic energy  h2 2 Tˆ
8 2 m x 2

Eigen Function :- The wave function which possess the following properties is called the Eigen
function and the properties are:
1)  must be single valued and finite everywhere

2) d or d must be continuous and single valued everywhere.

dx dt

3)  must be normalizable and it should not be infinity.

Eigen Values:- Once the Eigen function of a quantum system is known, quantum mechanical
operators could be used to evaluate the corresponding physical observables such as momentum
values, energy values etc. These values are called Eigen values.

In general, we can write an Eigen value equation as Â  

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Here the operator  operates on a function  and this yields a constant '  ' times the function. Then

the function  is called an Eigen function of the operator Â, and the corresponding value for  is
called the Eigen value.

( Eg: = a. )

(Note: If an energy operator operates on ψ, then the Eigen values are called energy Eigen values. If
a momentum operator operates on ψ, then the Eigen values are called momentum Eigen values.)

Application of Schrodinger’s time-independent wave equation: We can apply the Schrodinger

time-independent wave equation to a particle confined to move in a one-dimensional potential well
and obtain the information regarding the energy values, probability density etc.

To find the Eigenfunctions and Energy Eigenvalues for a particle confined in a one-

dimensional potential well of infinite height (or particle in a box) :

Consider a particle moving in one dimensional potential well of infinite height and of width ‘a’.

The particle moves along x – axis between x = 0 and x =a and the particle is a free particle i.e., not
subjected to any external force. Therefore, the potential energy, V = 0 inside the box. The potential
energy outside the box is infinite. The value of the wave function  outside the box is zero, which
means that the particle cannot be found at all outside the box .

We have Schrodinger’s time-independent equation for a particle in one dimension as

 
d2  8 2 m
+ (E – V) = 0
dx 2 h2

Inside the box the equation becomes V= V=0 V=

d2  8 2 m
2
+ E = 0 (Since V = 0) ---------- (1)
dx h2
x=0 x=a
8 2 mE
Let = K2 ---------------------- (2)
h2

d2 
 Equation (1) becomes, + K2 = 0 ------------- (3)
dx 2

This is second order homogeneous differential equation.

The solution of Equation (3) is given by

 = C cos Kx + D sin Kx ------------- (4)

Where C and D are the constants depending on the boundary condition

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 Applying the boundary conditions

1. At x = 0,  = 0 as per condition (Ị)

Hence equation (4) becomes 0 = C cos 0 + D sin 0 . but cos 0=1 and sin0=0

 C = 0 ------------ (5)

2. At x = a,  = 0

 Equation (4) becomes, 0 = C cos Ka + D sin Ka

But C = 0 from equation (5)

 0 = D sinKa

Or, D sinKa = 0

D need not be equal to zero

 sin Ka = 0 ------------ (6)

We have

Sin 0 = 0

Sin  = 0
Sin 2 = 0
Sin 3 = 0
Sin n = 0 ------------- (7)
n = 0, 1, 2, 3,……………….

Comparing equation (6) and (7)

n = Ka or K = n ----------- (8)
a

Substituting the value of C and K in equation (4)

 = D sin n x -------------- (9)

a

To evaluate D in equation (9) we have to perform the normalization of the wave function. Since
the particle is inside the box, the probability of finding the particle is 1. Hence
a
 0
2
dx = 1

a
 0
D2 sin2 n x dx = 1
a
But sin2  =
1
2
(1 – cos 2)

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 a 1  2 n 
 0
D2 1  cos
2 
x
a 
dx = 1

D2  a  2n  
 
2  0
1  cos
a
x  dx  = 1
 

D2  a a 2n 
2   0
dx   0
cos
a
xdx  = 1


D2  a  a 2n  
a
sin n
 x0   sin x  = 1 Using  cos n d =
2   2n a  0  n

D2 
a  0  a sin 2na  0 = 1
2  2n a 

D2  a 
2 a  2n sin 2n  = 1 (sin 2n = 0)

D2a 2
 = 1  D2 = 2 or D= ----------- (10)
2 a a

 The normalized Eigenfunction of a particle in a one dimensional box is given by

sin n x ---------- (11)

2
From equation (9), n =
a a

Energy Eigenvalue:

From equation (2) 8 2 mE

2
= K2 From equation (8) K = n
h a

8 2 mE n 2 2
=
h2 a2

n2h2
E=
8ma 2

n2h2
En = ---------------(12)
8ma 2
The particle has discrete energy levels (n). The energy eigenvalues and corresponding Eigen
functions at different energy levels can be given as

h2
sin  x
2
For n = 1, E1 = and 1 = (ground state)
8ma 2 a a
8
 4h 2
sin 2 x
2
For n = 2, E2 = and 2 = (First excited state)
8ma 2 a a

9h 2
sin 3 x
2
For n = 3, E3 = and 3 = (Second excited state)
8ma 2 a a

Note: The energy corresponding to n = 1 is called the ground state energy (or zero point energy)).

QUANTUM COMPUTING

 Quantum computing is a modern way of computing based on quantum physics. It provides

high computational power, less energy consumption and exponential speed over classical
computers by controlling the behaviour of microscopic particles like atoms, electrons,
photons, etc.
 Quantum computing has more ability to solve problems that classical computers cannot
solve.
 To store and manipulate the information, a quantum computing system uses its quantum bits,
called ‘Qubits’ unlike other classical computers based on classical computing that uses
binary bits 0 and 1 individually.
 The computers using such type of computing are known as ‘Quantum Computers’. In such
small computers, circuits with transistors, logic gates, and Integrated Circuits are impossible.
Hence, it uses subatomic particles like atoms, electrons, photons, and ions as their bits along
with their information of spins and states.
 Qubits are represented using Dirac notation.

Dirac Notation of wave function: In quantum mechanics, Dirac notation or (Bra-Ket notation)
is a standard notation used to represent the quantum state of a particle or qubit. The notation uses

angle brackets〈 〉and a vertical bar |. The symbol | ⟩ represents a Ket notation and ⟨ | represents

a Bra notation.
Consider a wave function ψ which describes the state of a particle.
Then its Bra notation is ⟨ψ| and Ket notation is |ψ ⟩, i.e Bra-Ket notation is ⟨ψ| ψ⟩.

Matrix representation of wave function:

Generally, a Ket vector is expressed in matrix form as a column matrix.

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 𝑎1
𝑎2
|ψ ⟩ = [ ⋮ ] (has n number of elements, 1 column, n rows)
𝑎𝑛
And Bra vector is represented as row matrix with the complex conjugate of each element.
⟨ψ | = [𝒂∗𝟏 𝒂∗𝟐 … … 𝒂∗𝒏 ]
The Bra vector is the Hermitian conjugate of Ket vector.
Hermitian conjugate is denoted as 𝐻 † (H dagger) [† = ( *)T or (T)* ]
If we have a Ket vector, then its Bra vector is its Hermitian Conjugate.
If the Ket vector is |ψ ⟩, then its Bra vector is ⟨ψ | = (|ψ ⟩)∗ 𝑇

Example: Convert Ket vector to Bra vector

1) |ψ ⟩ = 2 + ib
Ans: Its Bra vector is ⟨ψ | = 2 − 𝑖𝑏

2)

Ans:

2−𝑖
𝟑) |ψ ⟩ = [ ]
3 + 2𝑖

2+𝑖
Ans: ⟨ψ | = [ ] ( Step 1: first take the conjugate)
3 − 2𝑖

⟨ψ | = [2 + 𝑖, 3 − 2𝑖 ] (Step 2: take the transpose)

Matrix representation of quantum states: Qubit has two quantum states, represented by Dirac
notation 𝑖. 𝑒. |0 ⟩ 𝑎𝑛𝑑 |1 ⟩.

 The matrix representation of

 The matrix representation of

Operator: An operator is a mathematical operation that transforms a given function into another
function.
𝑨̂ |a⟩ = |b ⟩ ( Where an operator A transforms the vector |a ⟩ to another vector |b ⟩ )

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The Pauli Matrices:
The Pauli matrices are a set of three 2 × 2 complex matrices which are Hermitian, involutory (If
a matrix multiplied by itself returns the identity matrix, it is said to be an involutory
matrix) and unitary. Usually indicated by the Greek letter sigma (σ).

Quantum Bit or Qubit: Qubit is the fundamental unit of quantum information that represents
subatomic particles such as atoms, electrons, etc.
Properties of qubit:
 Qubit has two quantum states, represented by Dirac notation 𝑖. 𝑒. |0 ⟩ 𝑎𝑛𝑑 |1 ⟩.
 The qubit may exist simultaneously in any of the two states or in their superposed states.

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 Qubit obeys the laws of quantum mechanics.
 Any single quantum bit wave function ψ can be expressed as
i.e. | ψ ⟩ = α |0⟩ + β |1⟩

The value ket zero is represented by

The value ket one is represented by

α and β are the coefficients of both states.

 The probability of the quantum state is directly proportional to the square of the magnitude
of its coefficient. |α|2 is the probability of identifying the qubit state |0⟩ and |β|2 is the
probability of identifying the qubit state |1⟩ . When these probabilities are added
mathematically, they must equal to 1 or 100% .i.e. |α|2 + |β|2 = 1.

Representation of qubits by Bloch sphere:

 In quantum computing, the Bloch sphere is the visual representation of all possible quantum
states, named after the physicist Felix Bloch.
 The Bloch sphere is a two-dimensional surface of a three-dimensional sphere with antipodal
points (diametrically opposite) that correspond to a pair of mutually orthogonal state vectors.
 The north and south poles of the Bloch sphere are typically chosen as the standard basis
vectors |0⟩ and |1⟩ as shown in the figure.
 Each qubit is represented as a vector on Bloch’s sphere.
 Each vector on the sphere can be measured using two angles: θ and ϕ.
 θ is the angle between the vector and the z-axis and ϕ is the angle between the vector and the
positive x-axis measuring anti-clockwise. θ is between 0 and π and ϕ is between 0 and 2π .
 Using these two angles all possible vectors can be shown in the Bloch sphere.
For Example:
 If 𝜽 = 𝟎 and ɸ = 𝟎, the quantum state | ψ ⟩ corresponds to | 0 ⟩
and is along
+ Z-axis (north pole)
 If 𝜽=𝝅 and ɸ = 𝟎, the quantum state | ψ ⟩
corresponds to | 1⟩ and is along - Z-axis (south pole)
Note: A single qubit state can be written as

12
 | ψ ⟩ = α |0⟩ + β |1⟩
𝜽 𝜽
| ψ ⟩ = 𝒄𝒐𝒔 |0⟩ + 𝒆𝒊ɸ 𝒔𝒊𝒏 |1⟩
𝟐 𝟐

Properties of quantum computing: Quantum computers use three fundamental properties of

quantum mechanics to store, represent, and perform operations on data in such a way that it can
compute exponentially faster than any classical computer.
These three properties are

 Superposition: In classical computing, a bit can have only two possible values: 0 or 1.
However, in quantum computing, a qubit (quantum bit) can exist in a superposition of both
|0⟩ and |1⟩ states simultaneously. This means that a qubit can represent multiple states at the

same time, which allows for a tremendous increase in computational power.

 Entanglement: In classical computing, bits are independent of each other, meaning that the
value of one bit does not affect the value of another bit. However, in quantum computing,
qubits are entangled which means that their states are correlated with each other. When two
qubits are entangled, the measurement of one qubit instantaneously affects the state of the
other qubit, regardless of the distance between them. In other words, when two or more
quantum particles are separated by a great distance, it is not possible to describe their
individual quantum states independently.
 Interference: In classical computing, signals can be combined to amplify or cancel each
other by using logical operations like AND, OR, and NOT gates. In quantum computing,
Interference is used to control quantum states and amplify the signals that are leading toward
the right answer by constructive interference, while cancelling signals that are leading to the
wrong answer by destructive interference.

Difference between classical computers and quantum computers:

Classical computing Quantum computing

A classical computer stores Quantum computers store information in

information in the form of bits using the form of qubits using electron spin.
voltage/ charge.
Bits have a single value at a given Qubits have a value of |𝟎⟩, |𝟏⟩ or
time, either 0 or 1 negative and can have both values at the
same time
The number of possible states is 2 The number of possible states is infinite
which is either 0 or 1 since it can hold combinations of 0 or 1.
Classical computers are deterministic Quantum computers are probabilistic
computers (repetition of computation computers (repetition of computation on
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 on the same input gives the same superposed states gives probabilistic
output) values)
Logic gates process the information Quantum logic gates process the
sequentially, i.e. AND, OR, NOT, etc information in parallel
Defined and limited answers due to the Probabilistic and multiple answers due
algorithm’s design to superposition and entanglement
properties
Operations use Boolean Algebra Operations use linear algebra
Circuits based on macroscopic Circuits based on microscopic
technologies technologies

Quantum logic gates: In the quantum computing system, quantum calculations are achieved by
performing a series of fundamental operations, known as quantum logic gates and these quantum
logic gates are the building blocks of all quantum algorithms. There are many types of quantum
gates.
Single-qubit quantum gate: The single-qubit gate can flip a qubit from |0⟩ to |1⟩ and can
produce superposition states.

The quantum NOT gate: Quantum NOT gate turns the |0⟩ state into the |1⟩ state, and
the |1⟩ state into the |0⟩ state. This is why it's known as the NOT gate, also called as the bit-flip
gate.

The matrix for quantum NOT gate is

By applying quantum NOT Gate on |0⟩ and |1⟩ states, we get

The truth table for NOT gate is,

Input Output
|0⟩ |1⟩
|1⟩ |0⟩

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Pauli X,Y,Z gates:
The Pauli gates (X,Y,Z) are the three Pauli matrices (𝜎𝑥 , 𝜎𝑦 , 𝜎𝑧 ) and act on a single qubit.

The Pauli –X gate :

The Pauli-X gate is a single-qubit gate that performs rotation around the x-axis by π radians. The
Pauli-X gate is the quantum equivalent of the NOT gate.
The matrix for Pauli-X gate is given as

Applying Pauli X gate on quantum states, we get

The truth table for Pauli X gate is,

Symbol and operation for Pauli-X Gate:

The Pauli-Y gate :

The Pauli-Y gate is a single-qubit gate that performs rotation around the y-axis by π radians.
The matrix for Pauli-Y gate is given as

Applying Pauli Y gate on qubit states, we get

15
A phase change can be observed by applying Pauli Y gate.
The truth table for Pauli Y gate is,

Symbol and operation for Pauli-Y Gate:

The Pauli -Z gate :

The Pauli-Z gate is a single-qubit gate that performs rotation around the z-axis by π radians.
The matrix for Pauli-Z gate is given as

Applying Pauli Z gate on quantum states, we get

Applying the Z gate to |0〉 has no effect and adds a negative sign in front of the |1〉 state

The truth table for Pauli Z gate is,

Symbol and operation for Pauli-Z Gate:

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The Hadamard gate:
In quantum computing the Hadamard gate is extremely important as it is used to create states of
superposition.

The matrix for Hadamard gate is given as

Performing a Hadamard transformation on a qubit creates a state of equal superposition between

the two basis states

|0⟩+|1⟩ |0⟩−|1⟩
( |+⟩ = √2
and |−⟩ = √2
)

Thus, applying the Hadamard operation on the |0〉 and |1〉 states results in the formation of a new
superposition basis: |+〉 and |-〉.
The truth table for H gate is

Input Output

|0⟩ |𝟎⟩+|𝟏⟩
= |+⟩
√𝟐
|1⟩ |𝟎⟩−|𝟏⟩
= |-⟩ Symbol and operation for Hadamard Gate is:
√𝟐

The Phase gate (P gate):

The P-gate (phase gate) performs a rotation of ϕ around the Z-axis. Its matrix form is

Where ɸ is a real number

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The S-gate: S-gate is a single-qubit operation defined by:

This is also a P-gate with ϕ= π/2. It does a quarter-turn around the Bloch sphere.
By applying S gate to |0⟩ and |1⟩ state, we get

The truth table for S gate is

Input Output
|0⟩ |0⟩
𝝅
|1⟩ 𝒊
𝒆 𝟐 |1⟩

Symbol and operation for S Gate is:

The T-gate: The T gate is a single-qubit operation given by:

The T-gate is a P-gate with ϕ= π/4

By applying T gate to |0⟩ and |1⟩ state, we get

18
 The truth table for T gate is

Input Output
|0⟩ |0⟩
𝝅
|1⟩ 𝒊
𝒆 𝟒 |1⟩

Symbol and operation for T Gate is:

************************

Questions:

1. Explain the Heisenberg uncertainty principle and give its physical significance,
2. Apply Heisenberg’s uncertainty principle to prove the non-existence of the electron inside the
nucleus.
3. Explain the wave function and give the properties of the wave function.
4. Discuss the physical significance of wave function.
5. Explain Max Born interpretation and Normalization of a wave function.
6. Set up Schrödinger time-independent wave equation for a particle moving in one dimension.
7. Explain the Eigenfunction and Eigenvalues.
8. Derive the expression for normalized Eigenfunction.
9. Apply the time-independent Schrödinger wave equation to find the eigenfunctions and energy
eigenvalues for a particle confined in one dimensional potential well of infinite height.
10. Explain Dirac notations and discuss how to represent the Ket vector and Bra vector in matrix form.
11. Explain Pauli matrices and show their operations on quantum states.
12. Explain Qubit and its properties. Represent qubits in Bloch sphere.
13. Explain the properties of quantum computing.
14. Distinguish between classical computers and quantum computers.
15. Show the operation of quantum NOT gate on qubits.
16. Apply Pauli-X, Y and Z gate on quantum states and write the truth table for each gate.
17. Use the matrix form of Hadamard gate to show its operation on qubits. Write the truth table for it.
18. Apply S gate on qubits and write the truth table for it.
19. Apply T gate on quantum states and write the truth table for it.

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