Absorbing boundary conditions for time-dependent Schrödinger equations

A density-matrix formulation

Research output: Contribution to journalArticle

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

Fingerprint

Boundary conditions
boundary conditions
formulations
approximation
Convolution
convolution integrals
simulation

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Absorbing boundary conditions for time-dependent Schr{\"o}dinger equations: A density-matrix formulation",
abstract = "This paper presents some absorbing boundary conditions for simulations based on the time-dependent Schr{\"o}dinger 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.",
author = "Xiantao Li",
year = "2019",
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day = "21",
doi = "10.1063/1.5079326",
language = "English (US)",
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journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "11",

}

Absorbing boundary conditions for time-dependent Schrödinger equations : A density-matrix formulation. / Li, Xiantao.

In: Journal of Chemical Physics, Vol. 150, No. 11, 114111, 21.03.2019.

Research output: Contribution to journalArticle

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