why the wavefunction is wrong by solving the Schrodinger equation numerically.?

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Daniel Niu
Daniel Niu 2023-8-9
评论： Dyuman Joshi 2023-8-10
Ran in:
clear
% Constants in atomic units
V0 = 0.37;
a0 = 8;
hbar = 1; % Reduced Planck's constant
m = 1; % Electron mass
e = 1; % Electron charge
% Define the size of the region and the number of points for discretization
L = 4 * a0; % Region size
N = 300; % Number of points for discretization
dx = L / N; % Discretization step
% Define the potential function
x = linspace(-L/2, L/2, N);
V=x.^2;
% Construct the kinetic energy matrix T using finite difference approximation
d2dx2 = -2*diag(ones(1, N)) + diag(ones(1, N-1), 1) + diag(ones(1, N-1), -1);
d2dx2 = d2dx2 / dx^2;
T = -hbar^2 / (2*m) * d2dx2;
% Construct the potential energy matrix V
V_matrix = diag(V);
% Form the Hamiltonian matrix H = T + V
H = T + V_matrix;
% Solve the eigenvalue problem for the Hamiltonian matrix
[eigenfunctions, eigenvalues] = eig(H);
% Sort the eigenvalues and corresponding eigenfunctions in ascending order
[eigenvalues, idx] = sort(diag(eigenvalues));
eigenfunctions = eigenfunctions(:, idx);
% Plot the potential function and the first few eigenfunctions
num_plot_eigenfunctions = 5;
figure;
% Define custom colors for the eigenfunctions
colors = {'y', 'r', 'g', 'k', 'm'};
plot(x, V, 'b', 'LineWidth', 2);
hold on;
for i = 1:num_plot_eigenfunctions
eigenfunction = eigenfunctions(:, i);
eigenfunction = eigenfunction / max(abs(eigenfunction)); % Normalize the eigenfunction
plot(x, eigenfunction + eigenvalues(i), 'Color', colors{i}, 'LineWidth', 1.5);
%plot(x, eigenfunction + eigenvalues(i), 'r', 'LineWidth', 1.5);
end
hold off;
xlabel('x (Atomic Units)');
ylabel('Energy (Atomic Units)');
title('Potential Function and Eigenfunctions');
% Place the legend in the southeast corner
legend('V(x)', 'Eigenfunction 1', 'Eigenfunction 2', 'Eigenfunction 3', 'Eigenfunction 4', 'Eigenfunction 5', 'Location', 'southeast');
legend('boxoff');
xlim([-4 4]);
ylim([0 10]);
%Please pay attention to eigenfunction3 and eigenfunction4, they are inverted compare with quantum mechanics textbook
%for example see:
http://hyperphysics.phy-astr.gsu.edu/hbase/quantum/hosc5.html
%Your help would be highly appreciated!
  1 个评论
Dyuman Joshi
Dyuman Joshi 2023-8-10
The discretization step should be x(2)-x(1).
However, the problem you are observing here is due to the fact the eigenvectors are not unique i.e. they may vary in sign. You can multiply an eigenvector by -1 (or any constant for that matter), and the generated vector will still be an eigenvector corresponding to the eigenvalue.
And unfortunately, you can not predict which eigenvector will have which sign. Thus, any particular Eigenfunction that you want to plot, might be flipped over y axis. You will observe a similar effect for other Eigenfunctions when you'll plot more of them.

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