Jastrow corrected time-dependent self-consistent field approximation

Joshua Wilkie, Mark A. Ratner, R. B. Gerber

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

An improved approximation to the time-dependent Schrödinger equation is developed by correcting the time-dependent self-consistent field ansatz with a Jastrow prefactor defined via a set of variationally determined time-dependent parameters and a linearly independent set of prespecified spatial functions. The method is applicable in any number of dimensions, conserves norm and energy, is without parametric singularities, possesses an internal estimate of the accuracy, and has computational costs that scale algebraically with the number of degrees of freedom. The new formalism is applied to a two-dimensional double well potential to demonstrate the improved accuracy of the method. An extension of the method to electronically nonadiabatic problems is also presented.

Original languageEnglish
Pages (from-to)7610-7621
Number of pages12
JournalJournal of Chemical Physics
Volume110
Issue number16
DOIs
Publication statusPublished - Apr 22 1999

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ASJC Scopus subject areas

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

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