Literature DB >> 25854221

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

William H Miller1, Stephen J Cotton1.   

Abstract

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.

Year:  2015        PMID: 25854221     DOI: 10.1063/1.4916945

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


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