e y @ Ma u la n a Azad College

Abhishek D
@ Maulana Azad College
Abhishek Dey
Quantum Mechanics and Applications
e y @ Ma u la n a Azad College
Unit P 2: Abhishek D Solution of Schrödinger’s
Numerical Equation 1 D

y @ Ma u la n a Azad College
Abhishek De
Dr.
A zAbhishek
a d Coll e g e Dey, Maulana Azad College
@ Maulana
Abhishek Dey Draft Version

@ Maulana Azad College

Contents Abhishek Dey

y @ Ma u la n a Azad College
1 Syllabus Abhishek De 2
e y @ Ma u la n a Azad College
Abhishek D
2 Introduction 2

y @ Ma u la n a Azad College
Abhishek De
3 Numerov Algorithm and Shooting Method 3

3.1 . e.y. @
Shooting . . . . . . . . . . . . . . . . . . . . . . . . . D
ollege 3
. z. a.d. C. . .
. .M. a.u.la.na. A
Abhis h e k
e y @ M a u la n a Azad College
Ab3.2 kD
hisheNumerov Algorithm . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4

3.3 Numerov + Bisection Shooting . . . . . . . . . . . . . o.ll.eg. e. . . . . . . . . . . . . 6

@ Mau lana Azad C
Abhishek Dey
3.4 Solution of TISE with a given number of nodes.(Exact theoretical method) . . . . . 6

ad College
@ Maulana Az
Abhishek Dey
a Azad College
4 Derivative Matching 8
e y @ Ma u la n
Abhishek D
5 1D SHO 9
@ Ma u la n a Azad College
Abhishek Dey
6 Without Derivative Matching 12
ege
zad Coll16
6.1 . .D.ey. @
Bisection-Shooting-Euler . . . . . . . . . . . . . . . is. h.ek . .au. la. n.a.A. . . .
. .M
e A b h
y @ M a u la n a Azad Colleg
6.2 ishek De
AbhBisection-Shooting-Numerov . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19

1
 e y @ Ma u la n a Azad College
7 Remark
e Abhishek D 21

De y @ Ma u la na Azad Colleg
Abhishek
8 Acknowledgement 21

e y @ Ma u la n a Azad College
Abhishek D
1 Syllabus
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ollege Abhishek De
Use of D
ek e y @
shooting ulana Azad C
Maalgorithm 7 Lectures + 20 Classes
Ab h ish

ge using both Euler and Numerov

lleode
zad Cothe
Shooting algorithm for solving bound stateM
@ aulana A
problems (solving
algorithms) Abhishek Dey
Conversion to dimensionless variable, eigenvalues and eigenvectors of the ground and first excited
states. y @ Ma u la n a Azad College
Abhishek De
e y @ Ma u la n a Azad College
Abhishek D
• in one dimension (for example, the Harmonic oscillator, the Morse potential, the triangular
well etc.)
y @ M a u la n a Azad College
• the s wave radial equation kD
Abhishefor e
a particle moving in a central potential d2 U
= A(r)U (r) where
dr2
e2 2 r
A(r) = 2m
}2
(V (r) − E). Examples V (r) = r
, V (r) = − er e− a , V (r) = 1
2
ar2 + 13 br3 and
−2αr0
ad College
0

@ Maulana Az
V (r) = D e − e−αr , where r0 = r−r0
.
Abhishek Dey
r

e y @ Ma u la n a Azad College
Abhishek D
2 Introduction
ulana Az ad College
Abhishek Dey @ Ma
nd
The Schrödinger’s Equation, a 2 order PDE is the fundamental equation of non-relativistic quan-
llege
tum mechanics. In case of time-independent potential, separation of variable is used to convert
la space and time na Azad Co
the PDE into two separate equations involving variation b h
of ish
theekwave @ Mauwith
Deyfunction
ge
Collethe A
separately. The e y @ M
spatial a u
part la n a Azadcalled
generally Time Independent Schrödinger’s Equation may be
Abhishe kD
represented as
}2 d2 ψ(x)
− + V (x)ψ(x) = Eψ(x) ege (1)
oll
2m dx2
h e k D e y @ M aulana Azad C
his different issues that needs to be discussed.
Abtwo
in 1 dimension. This ODE has

aA zad state College

• Apart from the wave function ψ, the energy E is also unknown.
k Dey @ Maulanfor
Moreover bound
e
llegdiscrete. Abhishe
problem, the allowed values
@M zad Coare
aulanaofAenergy This makes the situation quite non-trivial.
Abhishek Dey

2
 ey @ a Azad College
Maulabutn can also be impossible.
Finding analytic solution for any arbitrarybh
A k Donly
Visishenot difficult,
ge
Colleto
zadresort
Hence ulana A
Mashould
ey @one take numerical methods.
Abhishek D
• Even with numerical solution, there exist some non-triviality regarding the asymptotic be-
ad C
a Azand
haviour of the wave function. Special methods ollege technique is used to resolve this
numerical
@ Maulan
issue. Abhishek Dey

ollege
Azad Cis a technique
Numerov algorithm is used for finding numerical solution of
ish e k De @
Eq.1.
y Maulanamethod
Shooting
Abh
ege problem
aulanaa A
that is used to convert zad Collvalue
boundary to an initial value problem. This method in-
ey @ M
ishek Dan
Abhtroduces arbitrary parameter called the shooting parameter, which when required is solved by
Bisection or Newton Raphson’s method. Hence there are essentially two types of shooting method
n a AzadThen ge
Collespecial
called Bisection shooting and Newton-Raphson
k De y @ Ma u la
shooting. numerical technique is used
ish e
Abhbehaviour in order to obtain physically acceptable solution. Finally the
to resolve the asymptotic
wave function is then normalized.

y @ Ma u la n a Azad College
Abhishek De
e y @ Ma u la n a Azad College
ek D
bhishNumerov
A3 Algorithm and Shooting Method

y @ M a u la n a Azad College
Abhto
Numerov algorithm is used e
ek Dthose
ishsolve 2 order linear ODE where there exists no 1st order
nd

term in the equation. This method combined with shooting algorithm computes mathematically
ollege
aulana Azad C
acceptable solution of TISE and allowed energy eigenvalues. The method is discussed below.
@M
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D
3.1 Shooting

@ M a u la n a Azad College
Consider the boundary value hishek D
Abproblem ey(x) = f (x)ψ(x) + s(x) with ψ(x0 ) = ψ0 and ψ(xn ) = ψn .
: ψ 00

This BVP can be converted to IVP by introducing a parameter called shooting parameter called
α, such that ψ 0 (x0 ) = α. Thus the created IVP becomes ψ 00 (x) = f (x)ψ(x) + s(x) llege
d Coinitial
Azawith
bhis hek D ey @ Maulana
a Azad College fromAthe
conditions ψ(x0 ) = ψ0 and ψ 0 (x0 ) = α. Starting initial condition we integrate and move
aulan
ey @ Malgorithms
ek Ddifferent
A hnishusing
up tobx like Euler, RK4, RK2, N umerov etc. We compute ψ(xn , α).
We have to adjust (search for) α such that the boundary condition at the other end is satisfied.
enge= 0. We need to do the
−llψ
Thus for correct value of α, ψ(xn , α) = ψn , i.e. g(α) = ψ(xn , α) o
@ Ma ulana Azad C
following things: Abhishek Dey

1. Start from initial value of α and move from x0 to xn for computing ψ(xanu, la
α).n a A
This College
zadrequires
ey @ M
Abhis1 hek D
different algorithms like Euler, RK4,
na Az llege N umerov
ad CoRK2, .
1 AbAND
RK2
k Dey @ Maula
hisheRK4 NOT IN CC-10 PRACTICAL SYLLABUS

3
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n our desired α, and the
aulathis
2. Check if |g(α)| < e where e = 0.0001 thebdesired
A h ish Dey @ Mthen
ek accuracy,
zad other
a Athe ge
Collehand
ey @
BVP is M aulanOn
solved. if g(α) greater or less than zero, find out a better α and
Abhishek D
start doing the step 1. The method used for determining a better value of α can be Bisection
or Newton-Raphson method.
e y @ Ma u la n a Azad College
Abhishek D
3.2 Numerov Algorithm
y @ Ma u la n a Azad College
llege Abhishek De
Co to solve linear 2nd order ODE of the form
na Azad used
y @ Mauislatypically
Numerov ealgorithm
Abhishek D
ψ 00 (x) = f (x)ψ(x) + s(x) (2)
e
eg require two boundary conditions
zad CollWe
a Aequation.
e y @ lanthe
Mauin
Note that there is no first order derivative term
ek D
hishus
AbLet
or two initial conditions. consider the IVP. The given I.C. are

ψ(x0 ) = ψ0 and ψ 0 (x0 ) = ψ00 ollege (3)

u la n a Az a d C
Ab hishLet Dey @ Ma
ek the
a A d Co
First we discretize the problem.zaWe ll
use e
ang euniform grid. integration range be from x = a to
e y @ M a u la n
k Dwidth of the grid be ∆x and xk = a + k∆x. Now let us apply Taylor’s series expansion
Axbh=isb.heThe
of ψ(x) at x + ∆x and x − ∆x.

a z∞ad(∆x)
AX e
Collneg(n)
y @ M a u la n
e ∆x) = ψ(xk ) +
ek D
ψ(xk+1A)bh=ishψ(x k +
n!
ψ (xk ) (4)
1
∞
(∆x)n (n)
zad College(5)
X
ψ(xk−1 ) = ψ(xk − ∆x) = ψ(xk ) + (−1)n ψ (xk )
@
n! M a u la n a A
1 hek D
Abhis ey
Adding the D
two y @ M a u
equations la
we Azad College
na get
Abhishek e
1
ψ(xk+1 ) + ψ(xk−1 ) = 2ψ(xk ) + (∆x)2 ψ (2) (xk ) + (∆x)4 ψ (4) (xk ) + O(∆x)6 . (6)
12
ollege
We shall keep up to 4th order term. We
h e k Deget
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Abhis
1
ψ(xk+1 ) − 2ψ(xk ) + ψ(xk−1 ) = (∆x)2 ψ (2) (xk ) + (∆x)4 ψ (4) (xk ) (7)
12
ege
1
δ 2 ψ(xk ) = (∆x)2 ψ (2) (xhke) k+Dey @
(∆x) Mψ au(x
4 (4) lakn).a Azad Coll (8)
College Abhis 12
a u la n a Az a d
In thebhlast
A k Dey @weMhave used central difference formula. Thus we have
isheequation
1
δ 2 ψ(xk ) = (∆x)2 ψ (2) (xk ) + (∆x)4 ψ (4) (xk ). (9)
12 ge
@ Mwrite aulanad4A zad Colle
Here we don’t know ψ (4) (xk )A=bhdisdx
4
ψ(xk ) ey shall
h4ek. DWe ψ(xk )
dx4
as central difference of ψ (2) (xk ) =
d2 ψ(xk )
dx2
. We know
(∆x)2 la n a A llege
zad Co(10)
y k
ψ (2) (xk + ∆x) = ψ (2) (xk ) + (∆x)ψ (3) (xk ) +ishek Dψe(4) @
(x M
) +a.u. .
C o ll e g e Abh 2
a
Maulana Az(2)d
ey(x@
D(2)
Abhishek ψ (3)
k − ∆x) = ψ (xk ) − (∆x)ψ (xk ) +
(∆x)2 (4)
ψ (xk ) + . . . (11)
2
4
 e y @ Ma u la n a Azad College
Adding the two equations we get
e Abhishek D
De y @ Ma u la na Azad Colleg
Abhishek ψ (2) (xk + ∆x) + ψ (2) (xk − ∆x) = 2ψ (2) (xk ) + (∆x)2 ψ (4) (xk ) (12)
ψ (2) (xk + ∆x) − 2ψ (2) (xk ) + ψ (2) (xk − ∆x) = (∆x)2 ψ (4) (xk ) (13)

e y @ Ma u la n a Azad College (14)

Abhishek D
Thus we obtain
(∆x)2 ψ (4) (xk ) = δ 2 ψ (2) (xk )
y @ Ma u la n a Azad College (15)
e Abhishek De
oll(xegk ) in Eq. 9 we get
@ M a u
. Using the expressionla aA
nfor zad2C
(∆x) ψ (4)
Ab hishek D e y
1
δ 2 ψ(xk ) = (∆x)2 ψ (2) (xk ) + (∆x)2 δ 2 ψ (2) (xk ). (16)
12
e y @ Ma u la n a Azad College
ek D we have
Abhishequation
According to the differential

ψ (2) (x) = f (x)ψ(x) + s(x). (17)

y @ M a u la n a Azad College
For TISE, we have s(x) = 0 zand C ll
fo(x) e =e − 2m
g Abhishek De
2 (E − V (x)). So we shall solve ODE of the form
aulana A a d
ey @ MFrom
}
Aψb(2) he=
his(x) kD
f (x)ψ(x) Eq.16 we get
1
δ 2 ψ(xk ) = (∆x)2 f (xk )ψ(xk ) + (∆x)2 δo2 [f
lle(xgke)ψ(xk )] (18)
u la n a A
12 z a d C
@ Ma
Abhishek Dey
Using dicretization and simpler notation we get

ψk+1 − 2ψk + ψk−1 = (∆x)2 fk ψk +

1
(∆x)2 [fk+1 ψk+1 − 2fkM a A e
za]d Colleg(19)
12 Abhishek Dey @ u
ψka+ la n
fk−1 ψk−1

≡nψ(x
Mψauk la Azad College
a ). The above equation can be written as
where kD
Abhisfhke≡ eyk )@
f (x and k
     
1 1 1
2 2 2
ψk+1 1 − (∆x) fk+1 = 2ψk 1 − (∆x) fk − ψk−1 1 − (∆x) fk−1 + (∆x)2 fk ψk (20)
12 12 llege
a Azad Co12
@ Ma ulan
Abhishek Dey 2
(∆x) 12
We can now define new variable yk = [1 − fk ] , so fk = (1 − yk ) . Hence, Eq.20 can
12 (∆x)2
ad College
@ Maulana Az
Abhishek 2Dey
be written as
zad=C2ψ
a yAk+1 e ψk−1 yk−1 + (∆x) fk ψk
ollk yekg−
e y @ Ma u la n
ψk+1
Abhishek D
or
12
ψk+1 yk+1 = 2ψk yk − ψk−1 yk−1 + (∆x)2 (1 − yk ) ψk
@ Ma u zad 2College
lana A(∆x)
or Abhishek Dey
ψk+1 yk+1 = 2ψk yk − ψk−1 yk−1 + 12 (1 − yk ) ψk
ad College
@ Maulana Az
Abhishek Dey
or
n
ψk+1a ege− 10yk } − ψk−1 yk−1
zad=Cψokll{12
yAk+1
y @ Ma u la
Abhishek De

5
 e y @ M a u la n a Azad College
or
e g e ishek D
A−bh10y
Az a d Coll {12 k } − ψk−1 yk−1
@ Maulana
ψk
Ab h ish ek De y ψk+1 =
yk+1
(21)

If ψk and ψk−1 is known, then we can compute the value of ψk+1 . This is the Numerov algorithm.
2m ollege
na AzEadisCalso
e
However, for TISE f (x) = h−ek 2D(E y −@V M au,lawhere
(x)) unknown. Hence we have to combine
Abhis }
shooting algorithm to find E.

y @ Ma u la n a Azad College
Coll e g e Abhishek De
Az a d
+naBisection Shooting
3.3 Numerov@ Maula
Abhishek Dey

For bound state solution of TISE, we know that the allowed

n a Az a d C ge values are discrete and the
olleenergy
k Dey @ in M a u la
atbh
wave function vanishesA ±∞isheHowever a numerical problem we can’t use ±∞, hence we assume
the boundary conditions to be ψ(x0 ) = 0 and ψ(xn ) = 0, where x0 and xn are points well inside

Azad College
classically forbidden region where kinetic energy is negative. Apart from this we assume that the
y @ M a u la n a
potential is well behaved within the region (x0 , xA bhHence
n ). De wave function is continuous within
ishek the
zad College
Maulana Awithin (x0 , xn ). Note the following:
n ]ek
[x0 ,isxh
Abh
and y@
dψ
Dedx is continuous

• The wave function is zero for x ≤ x0 and x ≥ xn .Azad College

@ Ma ulana
Abhishek Dey
• Hence,the first derivative at x0 and xn becomes indeterminate.

• Moreover we know that eigenfunctions are indeterminate up to a amultiplicative

u la n a A ollege
zad Carbitrary
@ M
Abhishek Dey
constant.
@ Maulana A zad College
Abhishek Dey
As a result for bound state eigenvalue problem of TISE we assume ψ 0 (x0 ) to be arbitrary small
a A Coll
adany
zof eg e
number α, whose guess value will be used without
@ M a u la n
attempt improvement. The magnitude of
A b h ishek Dey
α will be irrelevant once we normalize the wave function. But the sign of α will be crucial as far
as the wave function is concerned. For α going to −α the wave function ψ goes to −ψ. But this is
ad C2o.llege
e k D e y @
not relevant for physics issue of our problem since the probability density M ulanabyAz|ψ(x)|
is agiven
Abhish
e y @ Ma u la n a Azad College
Abhishek D
3.4 Solution of TISE with a given number of nodes.(Exact theoretical
method) @ Ma u la n a Azad College
Abhishek Dey

We know that the ground state wave function is node-less and nth excited energy eigenfunction hasge
e
@ Mau lana Azad Coll
n nodes. So following steps are followed.
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De

6
 (Ey−@ Mauand a Azad College
lan the boundary conditions
}2 De
• Given BVP ψ 00 (x) = f (x)ψ(x), where f (x)
b h=ish
2m
−ek V (x))
ege A
are @ 0Mau0laand zadn )C=oll
na Aψ(x
Abhishek D eyψ(x )= 0

• Construct IVP with initial conditions ψ(x0 ) = 0 and ψ 0 (x0 ) = α. For this IVP if we can guess
the exact value of energy E and integrateafrom
u la n ollexgn ewe shall automatically satisfy the
Azadx0Cto
e y @ M a
Abhisathexkn ,Di.e. ψ(xn ) = 0.
boundary condition

• We shall use Bisection-shooting to find good value. The following method to be followed.
e
y @ Ma u la n a Azad Colleg
hek +
bhisψ(x De
1. Since ψ(x0 ) = 0 zand
a d ψo
C
0
ll
(x = α, weAget
0 )ge
e ∆x) = ψ(x1 ) = ψ(x0 ) + α∆x. Since
y @ M a u la na A 0
D e
Abhishek ψ0 = 0, we have ψ1 = α∆x. We choose ψ1 = 0.00001 × (−1)nodes . This sign is very
very crucial.2
Azad Cwhich
a within e lies, we start with initial guess
ollegE
2. Since we know the range Emax and
e y @ Ma u n
Elamin
A bhand kD
isheusing
E = Emax +E
2
min
Numerov algorithm move to the jth point xj = x0 +j∆x, where
the kinetic energy first become negative after crossing the classically allowed region. Since
sooll
ege
e k De @ M
in the classically forbidden region the wave function ydecays ulana Azad C
aexponentially there will
Ab h ish
a Aregion
be no nodes innthe llje,gxen ).
zad Co(x
ey @ Maula
Abhishek3.DHence while moving from x0 to xj we also count the number of times ψ(x) changes
sign. let this be m. If m > n then the guess energy E is greater than desired, so we
llege
ad Colower than the desired , so we set
na Azenergy
set Emax = E else if m <
h e k De @ M
ny then aulaguess
the
Abhis
Emin = E. In both the above case we redefine the new guess value E = Emax +E2
min
and
start bisection shooting from the beginning using this new E. If m = n then we go to
ad College
@ Maulana Az
Abhishek Dey
the next step.
ad College
Azobtained,
lana is
4.ekSince @ Maunode
Dey desired we know that the value of E so obtained is close to the
Abhish
precise value, but further fine tuning required. Note that although there is no nodes
in the classically forbidden region, ideally we could not directly go from x0 to xn using
@ Mauladue na A zad College
Abhishek Dey
numerov algorithm (with node counting) to the asymptotic divergence problem.
Asymptotic Error: Since in the IVP, ψ(xn ) = 0 was not included, we get an exponentially
ge
Collecan
diverging (large) solution on the classically forbidden region near xn . This behaviour
@ Mau lana Azad
be tamed in the following way: Abhishek Dey
e y @ M a u la n a Azad College0
Abhishek– DWe start from ψ(xn ) = 0 and ψ (xn ) = α and find ψ(xn−1 ) = ψ(xn ) − α∆x. Since
ψn = 0.0, we have ψn−1 = −α∆x. We choose ψn−1 = 0.00001. This sign is
very very crucial.
aulana Az ad College
ψnbhand
– Starting from A
y@M
D,eusing
isheψkn−1 Eq.21 i.e.

ψk {12 − 10yk } − ψk+1 yk+1

ψk−1 = ,
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yk−1 @ Maulana Az
Co ll e g e Abhishek Dey
“Physics z a d
y @ Maulana A
2
I got this idea from the book in Laboratory, Python Programming B.Sc. Semester IV and V by
ek DeMandal.
AbhishKumar
Dr. Pradipta

7
 a Azad College
n backward iteration.
@ Maulafrom
iterate from k = n − 1 to j + 1, b
tohishek Dψejbyobtained
obtain
A
za
aulana Amatching d College
@–MFunction
ψ
Ab h ish ek De y at xj , we multiply the entire array of ψj to ψn by ψjj
b
R xn
– Then we determine x0 {ψ(x)} dx equal to say s . We multiply ψ with 1s to obtain
2 2

a Azad College
the normalized wave function ψ
e y @ Ma u la n
hek D at xj (Fine tuning of E): this is theoretically sound, but in
AbhisMatching
– Derivative
reality there are many non-trivial issues related to numerical instability. So choice

@ M a u la n a zad Couplletogedesired
of sign of ψ1 and ψn−1 is very important.3 If derivatives do notAmatch
hek D
bhiswith y
e new E we start from step 1. Other-
accuracy the energy Eeis
zad Coll
na Aderivatives geadjustedAand the
De y @ M a u la
Abhishek wise, if the match up to desired accuracy, we get our desired eigenvalue
and corresponding normalised eigenfunction.

@ Maulana Azad College

Abhishek Dey
4 Derivative Matching
y @ Ma u la n a Azad College
olleg e Abhishek De
Let us denote @
e y a u
theMwavela n a Azad C
function constructed from outward iteration x0 to xj by ψ and that L

bhishek D from backward iteration from x to x by ψ R . After matching the wave function ψ
Aconstructed
n j

at xj and normalizing the wave, we finally proceed for derivative matching. Using Taylor series
expansion we get y @ Ma u la n a Azad College
Abhishek De
1 (2)L
(1)L
L
ψj−1 = ψjL − ψj ∆x + ψj (∆x)2 + O (∆x)3 (22)
2
1 (2)R M 3aulana Aza
d Colle e
g
R R (1)R 2 @
hek D+eyO (∆x)
2 jbhis
ψj+1 = ψj + ψj ∆x + A ψ (∆x) (23)
na A zad College
Abhishthe
Adding
k Dey @ Maula
e above two equation, we get

1
egje + ψj }
L R (1)R (1)L 2 (2)L (2)R
ψj−1 + ψj+1 = 2ψj + {ψj − ψj
}∆x + za(∆x)
la n a A d Co ll{ψ (24)
Abhishek D ey @ Mau 2
(1)R (1)L
Note that since the wave function is matched, ψjL = ψjR = ψj . Define q = {ψj − ψj }, the
difference between the left and right derivative at xj . Thus we get
ad College
@ Maulana Az
ek Dey(2)R
RCollege Ab2hish(2)L
@ Ma u laψn
L
zaψdj+1
aj−1A+ − 2ψj − 21 (∆x) {ψj + ψj }
Abhishek De y q = (25)
∆x
(2) d2 ψ (∆x)2
We know from TISE ψk = | = fk ψk . Now yk = 1 − fk . So (∆x)2 fk = 12 − 12yk . Hence
zad College
dx2 xk 12
y @ Maulana A
(2)L (2)R
(∆x)2 ψj = (∆x)2 fjL ψj = (12 −ishejk)ψDjeand
L
12y (∆x)2 ψj = (∆x)2 fjR ψj = (12 − 12yjR )ψj putting
Abh
this in the expression of q, we get
L
ψj−1 R
+ ψj+1 − 2ψj − 21 {(12 − 12yjL )ψj + (12 − 12yjR )ψj } lana Azad College
au
q=
e g e ∆x A b h ishek Dey @ M
C oll
Maulana Azad
Dey @ of derivative matching is presented at the next section of this lecture notes.
3
AAbhishek discussion
Theoretical

8
 e y @ M a u la n a Azad College
or
R e Ab{(6 k LD
his−he6y
n a A z
L
d C
ψaj−1 o
+ ll g
ψej+1 − 2ψj − R
j )ψj + (6 − 6yj )ψj }
@ Ma u la
Abhishek Dey
q =
∆x
or 
L R
ψj−1 + ψj+1 − ψj 2 + {(6 − 6yjL ) + (6 − 6yjR )}
q=
y @ M a u la n Azad College
a ∆x
Abhishek D e
or 
L R
ψj−1 + ψj+1 − ψj 14 − 6[yjL + yjR ]
q= (26)
∆x
y @ M a u la n a Azad College
Now there are two different possible cases.
e Abhishek De
De y @ Ma u la na Azad Colleg
Abhishek
• The potential is continuous at xj . Then from TISE, ψ (2) is also continuous at xj . Hence
(2)L (2)R (2) d2 ψ (∆x)2
| = fj ψj . Now yk = 1 −
a Azad College
ψj = ψj = ψj = dx2 xj 12
fk . So y is also continuous at xj , so
e y @ Ma u la n
L R
Abhis
yj = yj = yj . Hence hekweDhave
here
L R
ψj−1 + ψj+1 − ψj {14 − 12yj }
q=
∆x
y @ Ma u la n a Azad College
AbhishLek DeR
• The potential has
M a u la n
finite ad College at xj . So yj 6= yj . So we shall use yj = yj−1 and
a Azdiscontinuity
L
e y @
AbhishyejRk=Dyj+1 Here we have
L R
− ψj {14 − 6[yj−1ll+
q=
ψj−1 + ψj+1
u la n a Az a d Co egyej+1 ]}
@ Ma
Abhishek Dey ∆x

Note that for infinite discontinuity of potential, ψ (2) has infinite discontinuity and hence oψll(1)
zad C ege
has
@ M a u la n a A
finite discontinuity.Thus derivative matching does not Abarise. k Dey
hisheNumerically we never consider infinite
values. ek Dey @ Maulana Aza
d College
Abhish

ad College
@ Maulana Az
5 1D SHO Abhishek Dey

Azad Coll
nafollows: ege
The potential for 1D SHO is given by V (x) = 12 mω 2 x2 . Thus the TISE
e k De y @isM a ulaas
reads
Abhis h
n a Az2 ad2 College
@Ma u la d ψ(x) 1
Abhishek Dey
}
− + mω 2 x2 ψ(x) = Eψ(x) (27)
2m dx2 2

12
Let us define x0 = ax, where a = mω
. Check that x0 is dimensionless.
}
@ M a u la n a Azad College
The TISE
Adb2hψ(x) y 
ishek De2m 
1 2 2
= − 2 E − mω x ψ(x)
dx2 } 2
lleg e
can be written in terms of dimensionless variables x0 and E 0 = }ω ulana Azad Co
E
e k
as
D e y @ Ma
2 zad 0 College
Abhish
@ Ma u la n a A 02

d ψ(x ) x
Abhishek Dey dx02
= −2 E 0 −
2
ψ(x0 ) (28)

9
 a Azad College
n denote x0 by x and E 0
@ Maulaand
While writing python programming, we shall use
A b h h
the
is Dey equation
ekabove
Azad Coll
nanotation. ege
by E for
hek D @ Maulaof
eysimplicity Unlike the case for Finite square well for 1D SHO, the classical
Abhisturning point will depend on the current value of energy.
A sample program is given here. It follows the exact ideal method. Sample output obtained using
above code is given below. e y @ Ma u la n a Azad College
Abhishek D

y @ Ma u la n a Azad College
e Abhishek De
De y @ Ma u la na Azad Colleg
Abhishek

@ Maulana Azad College

Abhishek Dey

y @ Ma u la n a Azad College
Abhishek De
e y @ Ma u la n a Azad College
Abhishek D
(a) (b)

eg e
Coll the code.
Figure 1: Two sample
k De y @ M lana Azad using
ψauconstructed
Abhis h e

ad College
@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

ad College
@ Maulana Az
Abhishek Dey

ad College
@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

ad College
@ Maulana Az
Abhishek Dey

ad College
@ Maulana Az
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De

10
 e y @ Ma u la n a Azad College
Abhishek D
@ Maulana Azad College
Abhishek Dey

e y @ Ma u la n a Azad College
Abhishek D

y @ Ma u la n a Azad College
e Abhishek De
De y @ Ma u la na Azad Colleg
Abhishek

@ Maulana Azad College

Abhishek Dey

y @ Ma u la n a Azad College
Abhishek De
e y @ Ma u la n a Azad College
Abhishek D

y @ Ma u la n a Azad College
Abhishek De

ad College
@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

ad College
@ Maulana Az
Abhishek Dey

ad College
@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

ad College
@ Maulana Az
Abhishek Dey

ad College
@ Maulana Az
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De

11
 Maulana Aza d College
6 Without Derivative Matching
ish e k De y @
e Abh
@ Maulana Azad Colleg
Abhishek Dey
The method involving backward integration and derivative matching is more rigorous and sound.

a Azad College
However it may be too
e y @ M a u la n
anbhUG
difficult/lengthy for A kD
ishestudent to write a program using this method during examination.
Keeping this in mind I have discussed an alternate method. Here we take various choices of E and
slope at the starting point and using Euler method we solve the ODE to plot A
n a zawave
the ege
d Collfunction. A
y @ Ma u la
sample code is given below. ege Abhishek De
De y @ Ma u la na Azad Coll
Abhishek

@ Maulana Azad College

Abhishek Dey

y @ Ma u la n a Azad College
Abhishek De
e y @ Ma u la n a Azad College
Abhishek D

y @ Ma u la n a Azad College
Abhishek De

ad College
@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

ad College
@ Maulana Az
Abhishek Dey

ad College
@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

ad College
@ Maulana Az
Abhishek Dey

ad College
@ Maulana Az
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De

12
 a Azad College
aulan Fobidden Region.
MClassically
Some Important Observation Regarding Divergence of The Wave
Abhis Dey @
hekFunction in the

Ma u la ad College
na AzDerivative
D e
No. of
y @ Positive Negative Derivative Observation
AbhishekNodes
1. + Derivative,
E>E_exact and Odd

e y @ Mau la na Azad College nodes implies

Odd Abhishek D ψN>ψN-1. Divergence
towards +∞
E=
1.50001
2. - Derivative,
n a Azad Cand
E>E_exact ege
ollOdd
y @ Ma u la
ishek De
AbhEnergy-Adjustment nodes implies

@ Ma u na A zad College
Energy-Adjustment
la If(ψψN<ψN-1) : Emax=E ψN<ψN-1.Divergence
Abhishek De y If(ψψ >ψ N) : Emax=E
N-1 towards -∞
Odd 1. + Derivative,
E= E<E_exact and Odd
Azad College
1.4999 nodes implies
@ Maulana
Abhishek Dey
ψN<ψN-1. Divergence
towards -∞

2. - Derivative,
zadand
E<E_exact
na Aimplies llege
CoOdd
Maulanodes
hishek Dey @
AbEnergy-Adjustment
@ M a u la a) : A
Energy-Adjustment
n zad College ψN>ψN-1

Abhishek De y If(ψψ <ψN N-1 Emin=E If(ψψN>ψN-1) : Emin=E Divergence towards

+∞
Even 1. + Derivative,
E= E>E_exact and Even
2.50001
y @ Mau la na Azad College nodes implies
Abhishek De ψN<ψN-1. Divergence
towards -∞

2. - Derivative,
lana Azand College
ad Even
@ MauE>E_exact
Abhishek Dey nodes implies
e y @ M a u la n a Azad College ψN > ψN-1 .Divergence
Abhishek D Energy-Adjustment
If(ψψ <ψ ) : Emax=E
N N-1
Energy-Adjustment
If(ψψN>ψN-1) : Emax=E
towards +∞

Even 1. + Derivative,
E=
@ Ma u la n a Azad College E<E_exact and Even

Abhishek Dey
2.4999 nodes implies
ψN>ψN-1.Divergence
towards +∞

M
2. - Derivative,
a u la na A d College
zaEven
@
Abhishek Dey
E<E_exact and
a Azad College
nodes implies
e y @ Ma u la n
Abhishek D Energy-Adjustment
ψN < ψN-1.Divergence
Energy-Adjustment towards -∞
If(ψψN>ψN-1) : Emin=E If(ψψN<ψN-1) : Emin=E

theadivergence
E, M
zad College
ulana A appear deeper inside the
General Conclusion: More accurate the
A b h is Deyof@
hekvalue
classically forbidden region. So ideal method should involve backward integration using the
boundary condition at the end point and derivative matching. However since that may be quite
ad College
cumbersome, we can develop an emperical method based on the behaviour of divergence.
@ Maulana Az
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De
 nthMexcited
ey @ a Azad College
aulan energy eigenfunction has
llege hishek Dand
We know that the ground state wave function isbnode-less
A
u la nasteps o
d Cfollowed.
Azaare
n nodes.
De y @
So M a
following
bhishek
A

• Given BVP ψ 00 (x) = f (x)ψ(x), where f (x) = − 2m

}2 ollege
(E − V (x)) and the boundary conditions
a ulana Azad C
ishenk) =D0ey @ M
Abhψ(x
are ψ(x0 ) = 0 and

• Construct IVP with initial conditions ψ(x0 ) = 0 and ψ 0 (x0 ) = α. For this IVP if we can guess
ollege
na Azad C satisfy the
the exact value of energy E and integrate from x0 to
h e k De weM
xyn @ aulaautomatically
shall
egen ) = 0. Abh is
atzxand, C ollψ(x
@ Maulana A
boundary condition i.e.
Abhishek Dey
• We shall use Bisection-shooting to find good value. The following method to be followed.
ge
na Azad Colle
1. Since ψ(x0 ) = 0 and ψ 0 (x0y
e )= aula
@α,Mwe get
ψ(x0 + ∆x) A
bhishek D
= ψ(x1 ) = ψ1 = ψ(x0 ) + α∆x. Since ψ0 = 0, we have
ψ1 = α∆x = e, e arbitrary small number. Choose e = 0.0001 × (−1)nodes .
y @ M a u la n a Azad College
2. Since we know the range Emax and Emin
Abwithin De E lies, we start with initial guess
hishekwhich
Emax +Eminna Azad College
E =@ M2aula and using Numerov algorithm move to xn .
Abhishek Dey
3. Hence while moving from x0 to xn we also count the number of times ψ(x) changes
sign. let this be m. If m > n then the guess energy
u la n a Az a d ColleEgeis greater than desired, so we
a guess energy lower than the desired , so we set
@ Mthe
Deny then
bhisifhemk <
set Emax = EAelse
Emax +Emin
Emin = E. In both the above case we redefine the new guess value E = 2
and
start bisection shooting from the beginning using this new E. If m = n then
n a A geto
llego
zad Cowe
@ M a u la
the next step. Abhishek Dey
e y @ Ma u la n a Azad College
D desired number of nodes is obtained, we know that the value of E so obtained is
Abhish4.ekSince
close to the precise value, but further fine tuning required. Asymptotic Error: Since in

M a u la n a A ad College diverging (large) solution

the IVP, ψ(xn ) = 0 was not included, we get anzexponentially
@
ey near xn . If we can determine an accurate value of
hishek Dregion
Abforbidden
on the classically
E, the asymptotic error does not appear, but such accurate E cannot be obtained only
ge
zad Coinllethe
from node counting and related energy adjusting. This behaviour cannabeAtamed
@ M a u la
hishek Dey
oll|eg<e 0.00001Abwe already have precise E. For such E,
following way: If |Emax − Emin
zad C
h ek D e y @ M aifula|Ena A−
Abh is ψ n−1 ≈ ψn . So max Emin | > 0.00001 then we do the following adjustment of E:
– if ψn > ψn−1 then Emin = E, if ψn < ψn−1 then Emax = E
– E= Emax +Emin
@ M a u la n a Azad College
Abhishek Dey
2

– Start from Step 1 of bisection shooting with this energy E.

– Once E is obtained with desired accuracy, we can find the well behaved wave func- e
lleg
e k De y @ M a ulana Azad Co
tion in the following method.
llege hish
Ab
o
h e k De y @ Maulana Azad C
Abhis

14
 Maulan a Azad College
– Determine the index of classical turning
A Deyx@
bhishekpoint cl , let it be j. Physical wave function
n a Az ege beyond
ad Colldecay
@ M a u
must la exponentially j. So run a loop from k = j to N − 1. If |ψk+1 | >
Abhishek Dey |ψk | then set set ψk+1 to zero.
– Finally normalize the wave function.
e y @ M a u la n a Azad College
hek D ψ1 to be small positive, then step 4 will be step
Abhischoose
If we always

n a ege
AzofadECsoollobtained
4. Since desired number of nodes is obtained, we know that
y @ M a u
the la
value is
A b h ish ek De
Azadvalue,
close to the precise ge further fine tuning required. Asymptotic Error: Since in
Collebut
@ Maulana
Abhishek Deythe IVP, ψ(xn ) = 0 was not included, we get an exponentially diverging (large) solution
on the classically forbidden region near xn . If we can determine an accurate value of
E, the asymptotic error does not appear,
na Abut eg e
Collaccurate
zadsuch E cannot be obtained only
Abhisheand
from node counting
ey @ Maula
k D related energy adjusting. This behaviour can be tamed in the
following way: If |Emax − Emin | < 0.00001 we already have precise E. For such E,
ad ColleofgeE:
@ Maulana Az
ψn−1 ≈ ψn . So if |Emax − Emin | > 0.00001 then we do the following adjustment
ll e g e A b hishek Dey
– if ψn > ψ na A
then o
zadifC(nodes=even) then Emin = E, else Emax = E
ish ek De y @ Maulan−1
Ab h – if ψn < ψn−1 then if (nodes=even) then Emax = E, else Emin = E
Emax +Emin
– E=
Azad College
2
aulana with this energy E.
@ Mshooting
Abhishek Dey
– Start from Step 1 of bisection
– Once E is obtained with desired accuracy, we can find the well behaved wave function
in the following method.
ad College
@ Maulana Az
Abhishek Dey
e y @ M a u la n a Azad College
Ab•his
More
D
hek accurate the value of E, divergence will appear deeper inside the classically forbidden
region. This occurs since we have not used the far end boundary condition ψn = 0.
Method for removal of divergence by hand:aulana Azad College
ey @ M
hishek Dturning
ofbclassical
Determine the index A point xcl , let it be j. Physical wave function must
exponential decay beyond j. So run a loop from k = j to N − 1. If |ψk+1 | > |ψk | then set
a
ψk+1 to zero. This step is required if the point xn is very deep insideMtheu la n a A
classically College
zadforbidden
@
Co ll e g e Abhishek Dey
region. A z a d
@ Maulana
Abhishek Dey
• Finally normalize the wave function.

@ M a u la n a Azad College
ek Dey point in general will not match with any of the
Abhishturning
n. b. In general exact classical
grid points on x axis. Exact classical point lies between x[j − 1] and x[j].
ad College
@ Maulana Az
This method will give acceptable solution for vast set of potential.
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De

15
 e y @ Ma u la n a Azad College
6.1 Bisection-Shooting-Euler
e Abhishek D
De y @ Ma u la na Azad Colleg
Abhishek
Here, We shall discuss a combination of Bisection-Shooting and Euler Method to solve the problem.
Sample code and Algorithm are given below:
e y @ Ma u la n a Azad College
Abhishek D

y @ Ma u la n a Azad College
e Abhishek De
De y @ Ma u la na Azad Colleg
Abhishek

@ Maulana Azad College

Abhishek Dey

y @ Ma u la n a Azad College
Abhishek De
e y @ Ma u la n a Azad College
Abhishek D

y @ Ma u la n a Azad College
Abhishek De

ad College
@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

ad College
@ Maulana Az
Abhishek Dey

ad College
@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

ad College
@ Maulana Az
Abhishek Dey

ad College
@ Maulana Az
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De

16
 e y @ Mau la na Azad College
Abhishek D
ege of points used in spatial discretization for Bisection-
Some Plots Generated
M a u la na for ad Collnumber
Azvarious
D e y @
AbhishekShooting-Euler Method for 2 excited state of SHO.
nd

e y @ Mau la na Azad College

Abhishek D

y @ Ma u la n a Azad College
e Abhishek De
De y @ Ma u la na Azad Colleg
Abhishek

@ Maulana Azad College

Abhishek Dey
N=501 N=1001

y @ Mau la na Azad College

Abhishek De
e y @ Ma u la n a Azad College
Abhishek D

y @ Mau la na Azad College

Abhishek De

ad College
@ Maulana Az
Abhishek Dey
e y @ M a
N=4001u la n a Azad College N=10001
Abhishek D
Note that the peaks are not at same height for lower number of spatial points. This is due to
numerical error arising out of choice of Δx which below (12/500 =0.024). Thus extremely small Δx
ad College
required to get good result. @ Maulana Az
Abhishek Dey
As we shall explore using Numerov, more accurate results are obtained with quite smaller number
of discrete points.
@ Mau la na Azad College
Some observations regarding the results obtained: ge
Coatllethe Abhishek Dey
➢ The @
precision
e y M a
may u la
be n a Azad by
improved cost of running time.
D
Abh➢ishIfeknumber of spatial point is kept low , the eigen energy is obtained quite accurately by the
wave function does not have the exact symmetry although the Hamiltonian commutes with
Parity for SHO. eg e
➢ Keeping number of spatial points D high @ M a
increasesu la
then a A zad Colltime
computation very significantly.
For example N=10001, Abthe hek ey time was approximately forty minutes.
hiscomputation
➢ In the code simply modifiying the potential and the rangel of spatial axis, we can find
eigenvalues and construct wave functions for various other potential given in syllabus.
aulana Azad College
➢ In all the program writted here energy is scaled in units of ħωω. So for
bh ish ek D @M
eyother different
A
M a u la n a d llege scales so that the value of energy obtained
potentials the TISE must be writtenCinosuitable
Azaresults.
mayhek De
be y @
compared with standard
Abhis
 e y @ Ma u la n a Azad College
Abhishek D
@ Maulana Azad College
Abhishek Dey
Algorithm 1 Bisection-Shooting-Euler
College
1: Import necessary modules
Maulana Azad
ishek Dey @
2: Input xmin, xmax h N
Aband . the limits of spatial axis and number of space points
3: Define the potential
a Azad Coll . u ≡ ege
dxMaulan
dψ dψ
4: Create the discretized spatial axis and arrays to store ψ and
y @
Abh ish e k De dx

lana A
5: Input the numbers of zad College
nodes
y @ Mau nodes
De0.0001
e0k =
6: hu
Abhis × (−1) . Derivative at the starting point. Note its sign
7: Define Upper and lower limit of the interval for energy search.
e space up to nth spatial points
ategall
a Azadof Cψoll
8: Define a function P si(e, n) that returnsathe
e y @ M u la n
values
Abfor
using Euler method,
k D energy.
hisahegiven
9: Define a function icl(e) that returns the index j of classical turning point for a given energy.
Azdesired
isnathe ege
ad Collaccuracy
10: while width of the energy interval > 0.00001 do
y a u
. 0.00001
@ M la
Abhishek De
a Azad College
eup+elw
11: e=
e y @ M a2
u la n
A12: kD
bhisheConstruct the wave function up to j and count the number of sign change (nsign).
13: if nsign > nodes then
14: eup = e
y @ Ma u la n a Azad College
15: else if nsign < nodes hek De
Abhisthen
16: elw=e
ad College
@ Maulana Az
17: else
Abhishek Dey
a Azad College
18: if ψn > ψn−1 then
e y @ Ma u la n
Abhishek D elw=e
19:
20: else if ψn < ψn−1 then
eup=e ad College
@ Maulana Az
21:
22: end if Abhishek Dey
23: end if
ad College
@ Maulana Az
24: end while
Abhishek Dey
a Azad College
25: for k = j to N do
e y @ M a u la n
ish|ψekk| D
26: Abhif > |ψk−1 | then
27: Set ψk = 0
28: end if
ad College
@ Maulana Az
29: end for Abhishek Dey
30: Normalize the Wave function ψ and Plot it using Matplotlib.
ad College
@ Maulana Az
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De

18
 e y @ Ma u la n a Azad College
6.2 Bisection-Shooting-Numerov
Coll e g e Abhishek D
Az a d
@ Maulana
Abhishek Dey
Here, We shall discuss a combination of Bisection-Shooting and Numerov Method to solve the
problem. Sample code and Algorithm are given below:
e y @ Ma u la n a Azad College
Abhishek D

y @ Ma u la n a Azad College
e Abhishek De
De y @ Ma u la na Azad Colleg
Abhishek

@ Maulana Azad College

Abhishek Dey

y @ Ma u la n a Azad College
Abhishek De
e y @ Ma u la n a Azad College
Abhishek D

y @ Ma u la n a Azad College
Abhishek De

ad College
@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

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@ Maulana Az
Abhishek Dey

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@ Maulana Az
Abhishek Dey
e y @ Ma u la n a Azad College
Abhishek D

ad College
@ Maulana Az
Abhishek Dey

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@ Maulana Az
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De

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 e y @ Ma u la n a Azad College
Abhishek D
@ Maulana Azad College
Abhishek Dey
Algorithm 2 Bisection-Shooting-Numerov
College
1: Import necessary modules
Maulana Azad
ishek Dey @
2: Input xmin, xmax h N
Aband . the limits of spatial axis and number of space points
3: Define the potential
Create the discretized spatial axis and arrays to store ψ and ll −
≡o[1
y Maulana Az.ady C
ege(∆x)2 f ]
4:
ish e k De y @ k
Abh
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lana A
5: Input the numbers of zad College
nodes
y @ Mau nodes
De0.0001
e1k =
6: hψ
Abhis × (−1) . Wave Function at the second spatial point. Note its sign.
7: Define Upper and lower limit of the interval for energy search.
e space up to nth spatial points
ategall
a Azadof Cψoll
8: Define a function P si(e, n) that returnsathe
e y @ M u la n
values
Abhishfor
using Numerov method, ek Da given energy.
9: Define a function icl(e) that returns the index j of classical turning point for a given energy.
Azdesired
isnathe ege
ad Collaccuracy
10: while width of the energy interval > 0.00001 do
y a u
. 0.00001
@ M la
Abhishek De
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eup+elw
11: e=
e y @ M a2
u la n
A12: kD
bhisheConstruct the wave function up to j and count the number of sign change (nsign).
13: if nsign > nodes then
14: eup = e
y @ Ma u la n a Azad College
15: else if nsign < nodes hek De
Abhisthen
16: elw=e
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@ Maulana Az
17: else
Abhishek Dey
a Azad College
18: if ψn > ψn−1 then
e y @ Ma u la n
Abhishek D elw=e
19:
20: else if ψn < ψn−1 then
eup=e ad College
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21:
22: end if Abhishek Dey
23: end if
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24: end while
Abhishek Dey
a Azad College
25: for k = j to N do
e y @ M a u la n
ish|ψekk| D
26: Abhif > |ψk−1 | then
27: Set ψk = 0
28: end if
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@ Maulana Az
29: end for Abhishek Dey
30: Normalize the Wave function ψ and Plot it using Matplotlib.
ad College
@ Maulana Az
Abhishek Dey
y @ Ma u la n a Azad College
Abhishek De

20
 e y @ Ma u la n a Azad College
Abhishek D
@ Maulana Azad College
Abhishek Dey

e y @ Ma u la n a Azad College
Abhishek D

y @ Ma u la n a Azad College
e Abhishek De
De y @ Ma u la na Azad Colleg
Abhishek

@ Maulana Azad College

Abhishek Dey
(a) (b)

Figure 2: Two sample ψ constructed using the code.

y @ Ma u la n a Azad College
7 RemarkMaulana Azad College Abhishek De
@
Abhishek Dey
• Only SHO is discussed in the write-up.

• Programs for other potentials @ Mainula A zad College

nasyllabus
Abhishek Dey
mentioned the can be generated by slight modifica-
tion of the sample code given.

• A similar program may be written to construct the wave function for a A

angiven ge
d Collevalue.
zaenergy
y @ M a u la
ishek Deshooting).
nobhBisection
ge but A
ad CoorlleEuler
(That will involve only Numerov
Maulana Az
ish ek De y @
Ab•h A simple program that discusses Shooting method in general for a BVP problem may be
discussed at the beginning before going to the TISE.
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@ Maulana Az
Abhishek Dey
8 Acknowledgement
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This write-up is based of the following resources: @ Maulana Az
ollege Abhishek Dey
dC
lana Azaon
hek D e @ Mauavailable
1. A series of 4ylectures YouTube delivered by Dr. Prasenjit Ghosh, Department
AbofhisPhysics, IISER, Pune. The link of the lectures are given below.
Lecture-1 https://www.youtube.com/watch?v=QnUe9UwLV6I&t=9s
a Azad C ollege
Dey @ Maulan
Lecture-2 https://www.youtube.com/watch?v=BIzu1HweMvM
Abhishek
Lecture-3 https://www.youtube.com/watch?v=KJSljMmeKxI
Lecture-4 https://www.youtube.com/watch?v=KgkPqVXN5vQ
@ Ma u la n a Azad College
ey Semester IV and V by
Abhishek DB.Sc.
2. The book titled “Physics in Laboratory,
a d Co ll e e
Python
g Programming
na Az Department of Physics, Scottish Church College, Kolkata.
MaulaMandal,
ADr. hek Dey @
bhisPradipta Kumar

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