Computing Expectation Values for Molecular Quantum Dynamics

We compute expectation values for the solution of the nuclear Schrodinger equation. The proposed particle method consists of three steps: sampling of the initial Wigner function, classical transport of the sampling points, and weighted phase space summation for the final computation of the expectati...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:SIAM journal on scientific computing 2010-01, Vol.32 (3), p.1465-1483
Hauptverfasser: Lasser, Caroline, Röblitz, Susanna
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:We compute expectation values for the solution of the nuclear Schrodinger equation. The proposed particle method consists of three steps: sampling of the initial Wigner function, classical transport of the sampling points, and weighted phase space summation for the final computation of the expectation values. The Egorov theorem guarantees that the algorithm is second order accurate with respect to the semiclassical parameter. We present numerical experiments for a two-dimensional torsional potential with three different sets of initial data and for a six-dimensional Henon-Heiles potential. By construction, the computing times scale linearly with the number of initial sampling points and range between three seconds and one hour. [PUBLICATION ABSTRACT]
ISSN:1064-8275
1095-7197
DOI:10.1137/090770461