Multiconfiguration time-dependent self-consistent field approximations in the numerical solution of quantum dynamical problems

Zvi Kotler, Eyal Neria, Abraham Nitzan

Research output: Contribution to journalArticlepeer-review

Abstract

The use of the time-dependent self-consistent field approximation (TDSCF) in the numerical solution of quantum curve crossing and tunneling dynamical problems is investigated. Particular emphasis is given to multiconfiguration TDSCF (MCTDSCF) approximations, which are shown to perform considerably better with only a small increase in computational effort. We investigate a number of simple models in which a "system" characterized by two electronic potential surfaces evolves while interacting with a "bath" mode described by an harmonic oscillator, and compare exact numerical solutions to one- and two-configuration TDSCF approximations. We also introduce and investigate a semiclassical approximation in which the "bath" mode is described by semiclassical wavepackets (one for each electronic state) and show that for all models investigated this scheme works very well in comparison with the fully quantum MCTDSCF approximation. This provides a potentially very useful method to simulate strongly quantum systems coupled to an essentially classical environment.

Original languageEnglish
Pages (from-to)243-258
Number of pages16
JournalComputer Physics Communications
Volume63
Issue number1-3
DOIs
StatePublished - Feb 1991

Fingerprint

Dive into the research topics of 'Multiconfiguration time-dependent self-consistent field approximations in the numerical solution of quantum dynamical problems'. Together they form a unique fingerprint.

Cite this