Numerical Solutions of The SCHR Odinger Equation: Kevin Giovanni Hern Andez Beltr An

Cover Abstract Introduction Methodology Discussions. Conclusions. References.
Numerical solutions of the Schrödinger equation
Kevin Giovanni Hernández Beltrán
Universidad de El Salvador, Facultad de Ciencias Naturales y Matemática, Escuela de Fı́sica

San Salvador, El Salvador
July 12, 2017
Kevin Giovanni Hernández Beltrán Universidad de El Salvador, Facultad de Ciencias Naturales y Matemática, Escuela de Fı́sica San Salvador, El Salvador
Computational physics
1 Cover
2 Abstract
3 Introduction
4 Methodology
5 Discussions.
6 Conclusions.
7 References.
Abstract
The Schrödinger equation is presented in this paper considering two ways
to solve. The numerical solution is obtained from centered finite difference
with different values of E, this case is the spatial Schrödinger equation.
Then use the centered finite difference in the spatial part and Euler method
in the temporal part to solve the time-spatial Schrödinger equation. The
quantum problems to solve are the Infinite well and quantum harmonic
oscillator. The python language provides a good way to program the
solutions for PDE in Landau (2010) and Langtanten (2016) develops a
complet theory so solve ODE, PDE and integral equations, via different
methods.
Keywords: Quantum harmonic oscillator, particle in a box, finite-difference
method, Schrodinger equation, Python.
Introduction
The Schrödinger equation is a fundamental equation in the formulation of

the quantum mechanics, but that equations implies a partial differential
equation in space and time. The analytical solutions are found in typical
problems like the infinite well, quantum harmonic oscillator and other
periodic systems those solutions have the main information about the
quantum system. There are quantum system that the solution is non
analytical, that mean that the solution is probably calculated with numerical
methods.
The choice of the numerical methods implies the convergence, error treat-
ment and a simple model. The finite difference method solve partial
differential equations like the heat flow, diffusion, Laplace equations and
others. The numerical scheme is simple for a one dimension but for more
dimension the scheme is more complicated by the loops presence. There
are some ways less complicated but that implies convergence treatment,
more error, and maybe the solution is far to be the real solution.
The methodology develops the Schrödinger equation explaining the bound-

ary conditions and its discrete system, that system is very useful for de-
velopment an algorithm to solve. A wave functions is determined by the
boundary conditions, quantized properties, and normalization. In this paper,
the algorithm is developed for get the behavior of the solutions in time and
space. The finite difference method has many variants, so, in this project
the variant to use is central difference. The quantum systems to solve are
the particle in a box and quantum harmonic oscillator.
The methodology consist in solve the next properties:

1 Solve the spatial Schrödinger equation.
2 Solve the time-spatial Schrödinger equation.
The spatial Schrödinger equation is adequate for time-independent Hamilto-
nian and is restrictive in some constant, we need to choose the eigenvalue of
the Hamiltonian, boundary conditions (Dirichlet or Newmann) and others
constant. In the case of the time-spatial Schrödinger equation, we need to
choose the constant for derivatives, boundary conditions and the eigenvalue
is not necessary.
Methodology
Procedure
Spatial Schrödinger equation.

The Schrödinger equation for a time-dependent Hamiltonian is:
h̄2 ∂2
− Ψ (x ) + V (x ) Ψ (x ) = E Ψ (x )
2m ∂x 2
For computational proposes we fix h̄ = 1, 2m = 1:
∂2
− Ψ (x ) + V (x ) Ψ (x ) = E Ψ (x ) (1)
∂x 2
So, this problem is solved when V (x ) and the boundary conditions are
chosen for the physical problem.
Algorithm for the spatial Schrödinger equation
Discretizing the system 1 :
Ψ (x ) = u (x )
∂2 u (x + h ) − 2u (x ) + u (x − h )
2
u (x ) = (2)
∂x h2
Discrete system
ui +1 − 2ui + ui −1

− = (E − Vi )ui
h2
ui +1 = 2ui − ui −1 + h2 (Vi − E )ui (3)
1 Centered finite difference.

Specific the following parameters
Vi : The potential on the particle.

u0 , u1 : Initial conditions for the solution.
E : The energy of this system.
x0 , x1 , ...xn−1 , xn : the interval of the solution.
Zettili (2009) develops the numerical methods fixing u1 ≈ u0 .
Problems to solve in the spatial Schrödinger equation
Infinite well.
ui +1 = 2ui − ui −1 − h2 Eui (4)
The parameters to define is:

u0 , u1 .
E.
x0 , x1 , ...xn−1 , xn .
Where x0 = a, xn = b, u0 must to be zero and u1 near to u0 .The general
solution is:
√
Uexac (x ) = sin Ex (5)
Quantum harmonic oscillator.

The potential is:
V (x ) = 0.5mω 2 x 2 (6)
Fixing 0.5mω 2 = 1 and put into in 3:

ui +1 = 2ui − ui −1 + h2 (xi2 − E )ui (7)
The parameters for solve the eq. 7 are the same for the infinite well.
Algortihm for solve the spatial Schrödinger equation
Methodology
Procedure
The time-spatial Schrödinger equation.

The Schröndinger equation is:
∂ h̄ ∂2
i h̄ Ψ(x, t ) = − Ψ(x, t ) + V (x, t )Ψ(x, t ) (8)
∂t 2m ∂x 2
Fixing the constant to the unity and the solution is separable in real and
complex part (Landau, 2010):
Ψ(x, t ) = R (x, t ) + iI (x, t ) (9)
∂ ∂2
R (x, t ) = − 2 I (x, t ) + V (x, t )I (x, t )
∂t ∂x
∂ ∂2
I (x, t ) = 2 R (x, t ) − V (x, t )R (x, t )
∂t ∂x
(10)
The procedure is for solve the imaginary part. Approximating the imaginary
part:
I (x, t0 ) = g (x, t0 ) = R (x, t0 ) (11)
Because the initial condition is a function time independent. Using that

approximation the temporal part is solved using Euler method and for the
part spatial the centered finite difference.
Assuming:
I (x, t ) = u (x, t )
!
1 (x − xmean )2
u (x, t0 ) = √ exp − (12)
σ 2π σ2
Then:
∂2
u (x, t0 ) − V (x, t0 )u (x, t0 )
g (x, t0 ) =
∂x 2
∂
u (x, t ) = g (x, t0 ) (13)
∂t
So, if we know g (x, t0 ) using equation 13 for find u (x, t1 ) as:
u (x, ti +1 ) = u (x, ti ) + hg (x, ti ) (14)

Discretizing the equation 13 is possible find each g (xi , t0 ) then u (xi , ti ),
for the problems to solve v (x, t ) = v (x ).
The parameters to use:
u (x, t0 ) = f (x ): The Gaussian distribution is useful in infinite well

and quantum harmonic oscillator.
dt: The time-step for find u (x, t1 ).
N: Represents the number of points of the x direction.
x0 , xN : Interval of X.
σ, xmean : Parameters of the Gaussian distribution.
Algortihm for solve the time-spatial Schrödinger equation
Methodology.
Error treatment.
The treatment of the error in typical problems of solution simulation are

solve using:
Comparison with the exact solution.
Truncated error.
The comparison with the exact solution is available when the system have
a exact solution. The implementation of algorithm normally is for PDE
that do not have a solution, the infinite well have a exact solution that
implies use this error treatment. Mathematically:
Errorn = Un,exact − Un,numerical

Un,exact
AErrorn = (15)
Un,numerical
The Errorn represent the difference between the exact solution and the
numerical solution, point by point. The AErrorn represents the error in the
amplitudes of the solutions.
For the Quantum harmonic oscillator problem the error treatment to use is
the truncated error because the differential equations is of the form:
u 00 (x ) + u (x ) = f (x, u ) (16)
So, in centered finite difference the truncated error is:
ETn = F (xn , un ) − I (Un ) (17)
Where I is the discretized system for the left side of the equation 16.
Results.
Implementation of python codes.
In the spatial Schrödinger equation the defined functions are:

Infinite well
schroequ (x, u, E ): Take initial values of u0 , u1 , x0 , xN and E , return
the solution u0 , u1 ...uN .
Error (Ur , U1, N ): Take the exact solution and numerical solution and
N the total points. Return the theoretical error.
schroequ2(x, u, E ): Take initial values of u0 , u1 , x0 , xN and E . Return

the solution u0 , u1 ...uN .
errorT (U11, E , x, N ): Take the numerical solution, the energy, the x
interval and N. Return the truncated error.
Then for the time-spatial Schrödinger equation the error treatment is of

the h4 order. Some function are defined to solve the problem:
Infinite well and quantum harmonic oscillator.
Initialfunction (mean, sigma, x ): The Gaussian distribution take the

mean, sigma and the x interval. Return u (x, t0 ).
computeg (u, D, h ): Compute the g (x ) function, using the u (x, t0)
through the centered finite difference.
advancet ime (u, g , dt ): Compute the u (x, t1) in a time t1 , using the
Euler method.
do steps (j, nsteps ): This is the loop and use computeg and
advancet ime. Return u (x, ti ).
The difference between the function for infinite well and the quantum
harmonic oscillator is the function computeg , so, the potential is non zero
in the quantum harmonic oscillator.
Numerical solution in the Spatial Schrödinger equation.

Infinite well
For u0 = 0, u1 = 0.03, x0 = 0, xN = 1, N = 100, h = 0.009, E = 10

the numerical solution is plotted with the exact solution, the maximum
theoretical error is 0.028 and the amplitude error is 1.06.
Numerical solution in the Spatial Schrödinger equation.

For u0 = 3.72 × 10−06 , u1 = 9.92 × 10−06 , x0 = −5, xN = 5, N =

51, h = 0.01, E = 30, 50, 100. The truncated error depending of the energy
in this system for E = 30, 50, 100 the truncated error is 0.007, 0.009, 0.0132
respectively.
Numerical solution in the T-S Schrödinger equation.

Initial condition.
For the time-spatial Schrödinger equation, the initial condition is in fig. ??. The
Gaussian distribution taken mean = 0, σ = 0.5, the interval of x is −5, 5, and
there are N = 51 points in this interval.
The results for the quantum harmonic oscillator is plotted in the next figure.
Numerical solution of the quantum harmonic oscillator, for 0.02, 1.00, 2.00 seconds.
The main importance is the wave function is almost zero in t > 2.0s
For the Infinite well the numerical solution as plotted in the next figure.
Numerical solution of the infinite well, for 0.02, 1.00, 2.00 seconds.
Discussions.
The present results provides an numerical solution with parameters well

defined. In the case of the spatial solutions the treatment of the error
gives a well approximation in the chosen interval, the main problems are
the stability and convergence because a minimal change of h provides a
different solutions for example when fixing h = 0.000001 the solutions for
the quantum harmonic oscillator and the infinite well are linear function
because in the recurrence equation h2 E represents the factor of a oscillator
behavior that problem is solved fixing E = 10000 times.
The finite difference and the Euler method in the problem time-spatial show
the iterations of the solution with time and space dependence, but the
truncation error is small comparing with the truncation error for the spatial
solutions. The stability of the system is determined when the solutions is
not noisy or the point to point separations is big. The instability of the
numerical solutions, specifically in the quantum harmonic oscillator presents

changes of behavior in different values of E, h and interval of x, the numerical
solution is from linear to exponential behavior, The Hermite polynomials
presents that abrupt changes when the energy is growing, furthermore,
chosen adequate parameters is determinant (numerical restrictions).
Conclusions.
The numerical solution of the spatial Schrödinger equation with its
respective error, represents a good approximations in the chosen prob-
lems.
For the case of the time-spatial solutions the behavior is not clear
because the Euler method is sensitive to sinusoidal function, the
solution is partially good (spatial domain).
The next step is specify which values of E are physically acceptable
and admit congruents solution. In the spatial solution of the infinite
well the choose of E = 10 is because the minimum energy for this
system is π 2 factor which one is approximate to 10 so, the numerical
solution is a good approximation to the exact solution.
The stability and convergence are determined with the parameters of
the iterations, boundary conditions and E, for the spatial Schrödinger
equation.
For different u (x, t0 ) in the T-S Schrödinger equation the numerical
solutions are very different in the interval but the Gaussian distribution
is adequate in this problem.
Nouredine Zetilli. (2009). Quantum Mechanics, Concepts and

Applications. Second edition. Wiley ed.
Rubin H. Landau, Manuel J. Páez y Cristian C. Bodeianu. (2015) .
Computational Physics. Problem Solving with Python. Third edition,
WHILEY-VCH.
Hans Petter Langtangen, Svein linge. (2016) . Finite Difference
Computing with PDEs - A Modern Software Approach.

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Cover Abstract Introduction Methodology Discussions. Conclusions. References.

Numerical solutions of the Schrödinger equation

Kevin Giovanni Hernández Beltrán

Universidad de El Salvador, Facultad de Ciencias Naturales y Matemática, Escuela de Fı́sica

July 12, 2017

The Schrödinger equation is a fundamental equation in the formulation of

The methodology develops the Schrödinger equation explaining the bound-

The methodology consist in solve the next properties:

Spatial Schrödinger equation.

Algorithm for the spatial Schrödinger equation

Discretizing the system 1 :

1 Centered finite difference.

Specific the following parameters

Vi : The potential on the particle.

Zettili (2009) develops the numerical methods fixing u1 ≈ u0 .

Problems to solve in the spatial Schrödinger equation

ui +1 = 2ui − ui −1 − h2 Eui (4)

The parameters to define is:

Quantum harmonic oscillator.

Fixing 0.5mω 2 = 1 and put into in 3:

Algortihm for solve the spatial Schrödinger equation

The time-spatial Schrödinger equation.

Ψ(x, t ) = R (x, t ) + iI (x, t ) (9)

I (x, t0 ) = g (x, t0 ) = R (x, t0 ) (11)

Because the initial condition is a function time independent. Using that

u (x, ti +1 ) = u (x, ti ) + hg (x, ti ) (14)

The parameters to use:

u (x, t0 ) = f (x ): The Gaussian distribution is useful in infinite well

Algortihm for solve the time-spatial Schrödinger equation

The treatment of the error in typical problems of solution simulation are

Errorn = Un,exact − Un,numerical

So, in centered finite difference the truncated error is:

ETn = F (xn , un ) − I (Un ) (17)

In the spatial Schrödinger equation the defined functions are:

Quantum harmonic oscillator.

schroequ2(x, u, E ): Take initial values of u0 , u1 , x0 , xN and E . Return

Then for the time-spatial Schrödinger equation the error treatment is of

Initialfunction (mean, sigma, x ): The Gaussian distribution take the

Numerical solution in the Spatial Schrödinger equation.

For u0 = 0, u1 = 0.03, x0 = 0, xN = 1, N = 100, h = 0.009, E = 10

Numerical solution in the Spatial Schrödinger equation.

For u0 = 3.72 × 10−06 , u1 = 9.92 × 10−06 , x0 = −5, xN = 5, N =

Numerical solution in the T-S Schrödinger equation.

The present results provides an numerical solution with parameters well

numerical solutions, specifically in the quantum harmonic oscillator presents

Nouredine Zetilli. (2009). Quantum Mechanics, Concepts and

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