A fast method for solving both the time-dependent Schrödinger equation in angular coordinates and its associated " m -mixing" problem

Matthew G. Reuter, Mark A. Ratner, Tamar Seideman

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6 Citations (Scopus)

Abstract

An efficient split-operator technique for solving the time-dependent Schrödinger equation in an angular coordinate system is presented, where a fast spherical harmonics transform accelerates the conversions between angle and angular momentum representations. Unlike previous techniques, this method features facile inclusion of azimuthal asymmetries (solving the " m -mixing" problem), adaptive time stepping, and favorable scaling, while simultaneously avoiding the need for both kinetic and potential energy matrix elements. Several examples are presented.

Original languageEnglish
Article number094108
JournalJournal of Chemical Physics
Volume131
Issue number9
DOIs
Publication statusPublished - Sep 14 2009

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ASJC Scopus subject areas

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

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