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:
-
- 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. 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. Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach. United States. https://doi.org/10.1063/1.4919667
Antipov, Sergey V., Ye, Ziyu, and Ananth, Nandini. 2015.
"Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach". United States. https://doi.org/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},
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},
url = {https://www.osti.gov/biblio/22415758},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 142,
place = {United States},
year = {Thu May 14 00:00:00 EDT 2015},
month = {Thu May 14 00:00:00 EDT 2015}
}