我正在尝试使用Askar 和 Cakmak (1977) 提出的显式算法来模拟二维薛定谔方程。我用复杂函数 u+iv 定义了一个 100x100 网格，边界处为空。问题是，经过几次迭代，复杂函数的绝对值在边界附近爆炸。
我在这里发布代码，所以如果有兴趣，您可以查看它：
import numpy as np
import matplotlib.pyplot as plt
from matplotlib import cm
from mpl_toolkits.mplot3d import Axes3D
#Initialization+meshgrid
Ntsteps=30
dx=0.1
dt=0.005
alpha=dt/(2*dx**2)
x=np.arange(0,10,dx)
y=np.arange(0,10,dx)
X,Y=np.meshgrid(x,y)
#Initial Gaussian wavepacket centered in (5,5)
vargaussx=1.
vargaussy=1.
kx=10
ky=10
upre=np.zeros((100,100))
ucopy=np.zeros((100,100))
u=(np.exp(-(X-5)**2/(2*vargaussx**2)-(Y-5)**2/(2*vargaussy**2))/(2*np.pi*(vargaussx*vargaussy)**2))*np.cos(kx*X+ky*Y)
vpre=np.zeros((100,100))
vcopy=np.zeros((100,100))
v=(np.exp(-(X-5)**2/(2*vargaussx**2)-(Y-5)**2/(2*vargaussy**2))/(2*np.pi*(vargaussx*vargaussy)**2))*np.sin(kx*X+ky*Y)
#For the simple scenario, null potential
V=np.zeros((100,100))
#Boundary conditions
u[0,:]=0
u[:,0]=0
u[99,:]=0
u[:,99]=0
v[0,:]=0
v[:,0]=0
v[99,:]=0
v[:,99]=0
#Evolution with Askar-Cakmak algorithm
for n in range(1,Ntsteps):
upre=np.copy(ucopy)
vpre=np.copy(vcopy)
ucopy=np.copy(u)
vcopy=np.copy(v)
#For the first iteration, simple Euler method: without this I cannot have the two steps backwards wavefunction at the second iteration
#I use ucopy to make sure that for example u[i,j] is calculated not using the already modified version of u[i-1,j] and u[i,j-1]
if(n==1):
upre=np.copy(ucopy)
vpre=np.copy(vcopy)
for i in range(1,len(x)-1):
for j in range(1,len(y)-1):
u[i,j]=upre[i,j]+2*((4*alpha+V[i,j]*dt)*vcopy[i,j]-alpha*(vcopy[i+1,j]+vcopy[i-1,j]+vcopy[i,j+1]+vcopy[i,j-1]))
v[i,j]=vpre[i,j]-2*((4*alpha+V[i,j]*dt)*ucopy[i,j]-alpha*(ucopy[i+1,j]+ucopy[i-1,j]+ucopy[i,j+1]+ucopy[i,j-1]))
#Calculate absolute value and plot
abspsi=np.sqrt(np.square(u)+np.square(v))
fig=plt.figure()
ax=fig.add_subplot(projection='3d')
surf=ax.plot_surface(X,Y,abspsi)
plt.show()
如您所见，代码非常简单：我看不出这个错误来自哪里（我不认为这是一个稳定性问题，因为 alpha<1/2）。您在过去的模拟中是否遇到过类似的情况？