35Q40 PDEs in connection with quantum mechanics
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Keywords
- discrete convolution (2)
- $W^1q$ regularity (1)
- Elliptic transmission problems (1)
- Partial differential equations (1)
- Schrödinger equation (1)
- conditions (1)
- discontinuous coefficients (1)
- elliptic operators (1)
- finite difference schemes (1)
- nonsmooth domains (1)
- polyhedral domains (1)
- transmission problems (1)
- transparent boundary (1)
- transparent boundary condition (1)
- two-dimensional Schrödinger equation (1)
- unbounded domain (1)
Application Area
- D (4)
In this review article we discuss different techniques to solve numerically the
time-dependent Schrödinger equation on unbounded domains.
We present in detail the most recent approaches and describe briefly alternative ideas pointing out the relations between these works.
We conclude with several numerical examples from
different application areas to compare the presented techniques. We mainly focus on the one-dimensional problem but also touch upon the situation in two space dimensions and the cubic nonlinear case.
We prove an optimal regularity result for elliptic operators $-\nabla \cdot \mu \nabla:W^1,q_0 \rightarrow W^-1,q$ for a $q>3$ in the case when the coefficient function $\mu$ has a jump across a $C^1$ interface and is continuous elsewhere. A counterexample shows that the $C^1$ condition cannot be relaxed in general. Finally, we draw some conclusions for corresponding parabolic operators.
Let $\Upsilon$ be a three-dimensional Lipschitz polyhedron, and assume that the matrix function $\mu$ is piecewise constant on a polyhedral partition of $\Upsilon$. Based on regularity results for solutions to two-dimensional anisotropic transmission problems near corner points we obtain conditions on $\mu$ and the intersection angles between interfaces and $\partial \Upsilon$ ensuring that the operator $-\nabla \cdot \mu \nabla$ maps the Sobolev space $W^1,q_0(\Upsilon)$ isomorphically onto $W^-1,q(\Upsilon)$ for some $q > 3$.
This paper is concerned with transparent boundary
conditions (TBCs) for the time-dependent Schrödinger equation
on a circular domain.
Discrete TBCs are introduced in the
numerical simulations of problems on unbounded domains in order to reduce
the computational domain to a finite region in order to make this problem feasible for numerical simulations.
The main focus of this article is on the
appropriate discretization of such
TBCs for the two-dimensional Schrödinger equation
in conjunction with a conservative Crank-Nicolson-type finite difference discretization.
The presented discrete TBCs yield an unconditionally stable
numerical scheme and are completely reflection-free at the boundary.
Furthermore we prove concisely the stability of the recurrence formulas used to
obtain the convolution coefficients of the new discrete TBC
for a spatially dependent potential.