Absorbing boundary conditions for time-dependent Schrödinger equations: A density-matrix formulation

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Abstract

This paper presents some absorbing boundary conditions for simulations based on the time-dependent Schrödinger equations. The boundary conditions are expressed in terms of the elements of the density-matrix, and it is derived from the full model over a much larger domain. To make the implementation much more efficient, several approximations for the convolution integral will be constructed with guaranteed stability. These approximations lead to modified density-matrix equations at the boundary. The effectiveness is examined via numerical tests.

Original languageEnglish (US)
Article number114111
JournalJournal of Chemical Physics
Volume150
Issue number11
DOIs
StatePublished - Mar 21 2019

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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