Self-consistent trajectories for surface scattering via classical-quantal coupling

K. J. Schafer, J. D. Garcia, N. H. Kwong

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

We present a set of coupled Schrödinger-Hamiltonian equations that may be solved to give self-consistent classical trajectories and quantal wave functions while conserving total energy and momentum during time-dependent simulations of electronic systems. As a first nontrivial application, we examine the collision of an atom with an infinite barrier. Our results clearly demonstrate the necessity for and importance of classical-quantal coupling in low-energy scattering.

Original languageEnglish (US)
Pages (from-to)1872-1876
Number of pages5
JournalPhysical Review B
Volume36
Issue number4
DOIs
StatePublished - Jan 1 1987

ASJC Scopus subject areas

  • Condensed Matter Physics

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