Parametrization of complex absorbing potentials for time-dependent quantum dynamics

A. Vibók, G. G. Balint-Kurti

Research output: Contribution to journalArticle

229 Citations (Scopus)

Abstract

Five different forms of complex absorbing potentials are examined and compared. Such potentials are needed to absorb wavepackets near the edges of grids in time-dependent quantum dynamical calculations. The extent to which the different potentials transmit or reflect an incident wavepacket is quantified, and optimal potential parameters to minimize both the reflection and transmission for each type of potential are derived. A rigorously derived scaling procedure, which permits the derivation of optimal potential parameters for use with any chosen mass or kinetic energy from those optimized for different conditions, is described. Tables are also presented which permit the immediate selection of the parameters for an absorbing potential of a particular form so as to allow a preselected (very small) degree of transmitted plus reflected probability to be attained. It is always desirable to devote a minimal region to the absorbing potential, while at the same time effectively absorbing all of the wavepacket and neither transmitting nor reflecting any of it. The tables presented here enable the user to easily select the potential parameters he will require to attain these goals.

Original languageEnglish
Pages (from-to)8712-8719
Number of pages8
JournalJournal of Physical Chemistry
Volume96
Issue number22
Publication statusPublished - 1992

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Kinetic energy
derivation
kinetic energy
grids
scaling

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Parametrization of complex absorbing potentials for time-dependent quantum dynamics. / Vibók, A.; Balint-Kurti, G. G.

In: Journal of Physical Chemistry, Vol. 96, No. 22, 1992, p. 8712-8719.

Research output: Contribution to journalArticle

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