Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes

Journal Article · Fri Dec 20 23:00:00 EST 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4845235· OSTI ID:22253700

Cotton, Stephen J.

A recently described symmetrical windowing methodology [S. J. Cotton and W. H. Miller, J. Phys. Chem. A 117, 7190 (2013)] for quasi-classical trajectory simulations is applied here to the Meyer-Miller [H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)] model for the electronic degrees of freedom in electronically non-adiabatic dynamics. Results generated using this classical approach are observed to be in very good agreement with accurate quantum mechanical results for a variety of test applications, including problems where coherence effects are significant such as the challenging asymmetric spin-boson system.

• OSTI ID: 22253700
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 23 Vol. 139; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ASYMMETRY
BOSONS
QUANTUM STATES
SIMULATION
SPIN
TRAJECTORIES
WINDOWS