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

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.

Authors:
; ;  [1]
  1. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853 (United States)
Publication Date:
OSTI Identifier:
22415758
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPUTERIZED SIMULATION; CORRELATION FUNCTIONS; DEGREES OF FREEDOM; QUANTIZATION; QUANTUM MECHANICS; SEMICLASSICAL APPROXIMATION; TRANSFORMATIONS; TWO-DIMENSIONAL SYSTEMS

Citation Formats

Antipov, Sergey V., Ye, Ziyu, and Ananth, Nandini, E-mail: ananth@cornell.edu. Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach. United States: N. p., 2015. Web. doi:10.1063/1.4919667.
Antipov, Sergey V., Ye, Ziyu, & Ananth, Nandini, E-mail: ananth@cornell.edu. Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach. United States. doi:10.1063/1.4919667.
Antipov, Sergey V., Ye, Ziyu, and Ananth, Nandini, E-mail: ananth@cornell.edu. Thu . "Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach". United States. doi:10.1063/1.4919667.
@article{osti_22415758,
title = {Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach},
author = {Antipov, Sergey V. and Ye, Ziyu and Ananth, Nandini, E-mail: ananth@cornell.edu},
abstractNote = {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.},
doi = {10.1063/1.4919667},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}