.png){kind=icon}
.png){kind=icon}
Return
Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach
.png){kind=icon}
OA
AI
DOI：10.1063/1.4919667.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
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. (C) 2015 AIP Publishing LLC.
Keywords:
MOLECULAR-DYNAMICS
PATH-INTEGRATION
RATE CONSTANTS
APPROXIMATIONS
DERIVATION
MECHANICS
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.