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

Research output: Contribution to journalArticle

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 - 2009

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Angular momentum
Potential energy
Kinetic energy
spherical harmonics
angular momentum
kinetic energy
potential energy
asymmetry
inclusions
momentum
scaling
operators
matrices

ASJC Scopus subject areas

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

Cite this

A fast method for solving both the time-dependent Schrödinger equation in angular coordinates and its associated " m -mixing" problem. / Reuter, Matthew G.; Ratner, Mark A; Seideman, Tamar.

In: Journal of Chemical Physics, Vol. 131, No. 9, 094108, 2009.

Research output: Contribution to journalArticle

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