Communication: Note on detailed balance in symmetrical quasi-classical models for electronically non-adiabatic dynamics

Journal Article · Tue Apr 07 04:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4916945· OSTI ID:22415593

It is noted that the recently developed symmetrical quasi-classical (SQC) treatment of the Meyer-Miller (MM) model for the simulation of electronically non-adiabatic dynamics provides a good description of detailed balance, even though the dynamics which results from the classical MM Hamiltonian is “Ehrenfest dynamics” (i.e., the force on the nuclei is an instantaneous coherent average over all electronic states). This is seen to be a consequence of the SQC windowing methodology for “processing” the results of the trajectory calculation. For a particularly simple model discussed here, this is shown to be true regardless of the choice of windowing function employed in the SQC model, and for a more realistic full classical molecular dynamics simulation, it is seen to be maintained correctly for very long time.

• OSTI ID: 22415593
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 142; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
COMPUTERIZED SIMULATION
DETAILED BALANCE PRINCIPLE
ELECTRONIC STRUCTURE
HAMILTONIANS
MATHEMATICAL MODELS
MOLECULAR DYNAMICS METHOD
PROCESSING
TRAJECTORIES