Document Type
Article
Subject Area(s)
Chemistry
Abstract
Semiclassical implementation of the quantum trajectory formalism [J. Chem. Phys. 120, 1181 (2004)] is further developed to give a stable long-time description of zero-point energy in anharmonic systems of high dimensionality. The method is based on a numerically cheap linearized quantum force approach; stabilizing terms compensating for the linearization errors are added into the time-evolution equations for the classical and nonclassical components of the momentum operator. The wave function normalization and energy are rigorously conserved. Numerical tests are performed for model systems of up to 40 degrees of freedom.
Digital Object Identifier (DOI)
https://doi.org/10.1063/1.2949095
Publication Info
Preprint version Journal of Chemical Physics, Volume 129, Issue 2, 2008, pages 024109-.
© Journal of Chemical Physics 2008, American Institute of Physics.
APA Citation
Garashchuk, S., & Rassolov, V. (2008). Stable Long-Time Semiclassical Description of Zero-Point Energy in High-Dimensional Molecular Systems. Journal of Chemical Physics, 129(2), 024109. https://doi.org/10.1063/1.2949095
Rights
© Journal of Chemical Physics 2008, American Institute of Physics.