File:Slater-Determinant.png
Summary
| Description |
English: 3-D Plot of a Slater-Determinant wavefunction for two electrons moving in one dimension
Deutsch: 3-D Plot einer Wellenfunction als Slater-Determinante für zwei Elektronen, die sich in einer Dimension bewegen |
| Date | |
| Source | Own work |
| Author | Lpd-Lbr |
Generated with
Python 3.7.1
matplotlib 3.0.2
from mpl_toolkits.mplot3d import Axes3D
import matplotlib.pyplot as plt
from matplotlib import cm
from matplotlib.ticker import LinearLocator, FormatStrFormatter
import numpy as np
def gaussian(x, alpha):
return math.exp(-alpha*x*x/2)
gridpoints = np.arange(0, 100, 1)
posr1 = 25
alpha1 = 0.01
posr2 = 75
alpha2 = 0.01
gamma = 1
HP1 = [[gaussian(r1 - posr1, alpha1)*gaussian(r2 - posr2, alpha2) for r1 in gridpoints] for r2 in gridpoints]
HP2 = [[gaussian(r2 - posr1, alpha1)*gaussian(r1 - posr2, alpha2) for r1 in gridpoints] for r2 in gridpoints]
SD1 = np.array(HP1) - np.array(HP2)
SD2 = np.array(HP2) - np.array(HP1)
X = gridpoints
Y = gridpoints
X, Y = np.meshgrid(X, Y)
fig = plt.figure(figsize=(10,7.8))
ax = fig.gca(projection='3d')
surf = ax.plot_surface(X, Y, SD1, cmap=cm.coolwarm,
linewidth=0, antialiased=False)
ax.set_title("Slater Determinant", fontsize = 20)
ax.set_xlabel("Electron 1", fontsize = 15)
ax.set_xticks([25, 75])
ax.set_xticklabels(["Atom 1", "Atom 2"], fontsize = 13, rotation = -11)
ax.set_ylabel("Electron 2", fontsize = 15)
ax.set_yticks([25, 75])
ax.set_yticklabels(["Atom 1", "Atom 2"], fontsize = 13, rotation = 40, verticalalignment = "center")
ax.set_zlabel("Value of Wavefuction", fontsize = 15)
ax.set_zticks([-1, 0, 1])
ax.xaxis.labelpad = 13
ax.yaxis.labelpad = 7
plt.show()
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