Absorbing boundary conditions for the time-dependent Schrödinger-type equations in R3

Xiaojie Wu, Xiantao Li

Research output: Contribution to journalArticlepeer-review

Abstract

Absorbing boundary conditions are presented for three-dimensional time-dependent Schrödinger-type of equations as a means to reduce the cost of the quantum-mechanical calculations. The boundary condition is first derived from a semidiscrete approximation of the Schrödinger equation with the advantage that the resulting formulas are automatically compatible with the finite-difference scheme and no further discretization is needed in space. The absorbing boundary condition is expressed as a discrete Dirichlet-to-Neumann map, which can be further approximated in time by using rational approximations of the Laplace transform to enable a more efficient implementation. This approach can be applied to domains with arbitrary geometry. The stability of the zeroth-order and first-order absorbing boundary conditions is proved. We tested the boundary conditions on benchmark problems. The effectiveness is further verified by a time-dependent Hartree-Fock model with Skyrme interactions. The accuracy in terms of energy and nucleon density is examined as well.

Original languageEnglish (US)
Article number013304
JournalPhysical Review E
Volume101
Issue number1
DOIs
StatePublished - Jan 8 2020

All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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