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This document describes solving the Schrodinger equation for a particle in a potential well using a finite difference method and matrix diagonalization. The potential well is modeled as a series of discrete points. The second derivative at each point is approximated using a 3-point finite difference. This leads to a tridiagonal matrix representation of the Hamiltonian. The eigenfunctions and eigenvalues are then obtained by diagonalizing this matrix using MATLAB functions. Sample output includes the first four energy eigenvalues and plots of the potential and eigenfunctions.

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saalim
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138 views5 pages

Typed

This document describes solving the Schrodinger equation for a particle in a potential well using a finite difference method and matrix diagonalization. The potential well is modeled as a series of discrete points. The second derivative at each point is approximated using a 3-point finite difference. This leads to a tridiagonal matrix representation of the Hamiltonian. The eigenfunctions and eigenvalues are then obtained by diagonalizing this matrix using MATLAB functions. Sample output includes the first four energy eigenvalues and plots of the potential and eigenfunctions.

Uploaded by

saalim
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as DOCX, PDF, TXT or read online on Scribd
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Solution

To find energy eigen functions and eigen values for an electron with me*=0.07m0 and potential well of
V(x)=V0 with periodic boundary conditions. The potential and wave function which appear in schrodinger
equation

N+1 discrete set which points of equally spaced such that xk=kxh0 where k=0,1,2,….N index and the interval
between sampling points in h0. To solve of length L=nh0 of Schrodinger equation the wave function has

value
For each sampling point and Vk=V(xk). The second derivative of using 3 point finite difference
approximation gives

Substitute into schrodinger equation gives a matrix equation

The Hamiltonian is symmetric tri-diagonal matrix


The elements are

And adjacent off diagonal matrix elements are

The wavefunction smooth and continuous and the periodic boundary conditions
The Hamiltonian NxN matrix H and Schrodinger equation is

Where I is the identity matrix due to periodic boundary conditions the matrix element in lower left and upper
right corners.
The trivial solution with zero energy eigen value of constant wave function E 2 and E3 degenerate with sine
and cosine orthogonal wavefunctions
The first 4 eigen energies are
E1=0eV
E2=0.215eV
E3=0.215eV
E4=0.86eV

The first part with length N, me and plotting routine as input parameters and N is large, so wave function
does not vary between adjacent discretisation points so accurate is 3 point finite difference approximation.
The computer program solves discretised matrix Hamiltonian and function solve_schM as main routine and
Vk=0, the diagonal matrix element has potential values
Listing of Matlab program
% Schro.m
% numerical solution to schrodinger equation for
%rectangular potential well with infinite barrier energy
Clear
Clf;
length =10; %length of well(nm)
n points=200; % number of sample points
x=0:length/npoints:length; % position of sample points
mass=0.07 % number of solutions sought
num_sol=6;
for i=1:npoints+1;v(i)=0;end%potential(eV)
[energy,phi]=solve.schM(length,npointsv,mass,num_sol); %call solve.schM
for i=1:num_sol
Sprint([‘eigenenergy(‘,num2str(i),’)=’,num2str(energy(i)),’eV’) %energy eigenvalues
End
Figure(!);
Plot(x,v’,b’);xlabel(‘Distance(nm)’,)ylabel[‘Potential energy,(eV)’);
tt1=[‘schro.m*=’,num2str(mass),’m0,length
title(tt1); =’,num2str(length),’nm’);
s=char(‘y’,’k’,’t’,’g’,’b’,’m’,’c’); %plot curves in different colors.
fig(2);
for i=1:num_sol.
j=1+mod(i,7);
plot(x,phi(:,i),s(j)); %plot eigen functions
hold on
end
xlabel(‘Distance(nm)’,ylable(‘wavefunction’);
title(tt1);
hold off;
Listing of solve.schM function for matlab program
function[e.phi]=solve.schM(length, number, potential,mass,sol_num)
%solve schrodinger equation for energy eigen values and eigen functions
%[energy,phi_fun]=solve.sch(length,number,potential , mass,sol_num)
%solves time independent schrodinger equation in region bounded by 0<=x<=length
%potential is infinite outside this region
%
%length length of region(nm)
%n number of sample points
%v potential inside region(eV)
%mass effective electron mass
%sol.num number of solutions sought
%
%ρ energy eigen value(eV)
%phi eigen function with eigen value=e
%
hbar1=1.054571596; %planck’s constant(x10^34Js)
hbar2=hbar^2; %electron charge(x10^19C)
basemass=9.10938188; %base electron mass(x10^31kg)
const=hbar2/basemass/echarge %(hbas^2)/(echarge* |nm^2*m0)
const=const/mass; %/m-effective
deltax=length/n; %x-increment=length(nm)/n
deltax2=deltax^2;
const=const/deltax2;
for i=2:n
d(i-1)=v(i)+const; %diagonal matrix element
offd(i-1)=const/2; %off-diagonal matrix element
end
d(i-1)=v(i)+constant; %diagonal matrix element
offd(i-1)=const/2; %off diagonal matrix element
end
t1=-offd(2:n-1);
Hmatrix=diag(t1,1) %upper diagonal of Hamiltonian matrix
Hmatrix=Hmatrix+diag(t1,-1); %add lower diagonal of Hamiltonian matrix
tT2=d(1:n-1);
Hmatrix=Hmatrix+diag(t2,0) %add diagonal of Hamiltonian matrix
[phi,te]=eigs(Hmatrix, num_sol,’SM’) % use matlab function eigs to find num_sol eigen
functions
and eigen values
For i=1:num_sol
e(i)=te(I,i); % return energy eigen values in vector e
end
phi=[zeros(1,num_sol);phi;zeros(1,num_sol]; %wavefunction is zero at x=length
return

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