Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach

Sergey V Antipov; Ziyu Ye; Nandini Ananth

doi:10.1063/1.4919667

Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach

J Chem Phys. 2015 May 14;142(18):184102. doi: 10.1063/1.4919667.

Authors

Sergey V Antipov¹, Ziyu Ye¹, Nandini Ananth¹

Affiliation

¹ Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA.

PMID: 25978878
DOI: 10.1063/1.4919667

Abstract

We introduce a new semiclassical (SC) framework, the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), that can be tuned to reproduce existing quantum-limit and classical-limit SC approximations to quantum real-time correlation functions. Applying a modified Filinov transformation to a quantum-limit SC formulation leads to the association of a Filinov parameter with each degree of freedom in the system; varying this parameter from zero to infinity controls the extent of quantization of the corresponding mode. The resulting MQC-IVR expression provides a consistent dynamic framework for mixed quantum-classical simulations and we demonstrate its numerical accuracy in the calculation of real-time correlation functions for a model 1D system and a model 2D system over the full range of quantum- to classical-limit behaviors.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

Molecular Dynamics Simulation*
Quantum Theory*