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DOE OSTI · 22415758

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

Antipov, Sergey V.·Ye, Ziyu·Ananth, Nandini
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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.

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71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICSCOMPUTERIZED SIMULATIONCORRELATION FUNCTIONSDEGREES OF FREEDOMQUANTIZATIONQUANTUM MECHANICSSEMICLASSICAL APPROXIMATIONTRANSFORMATIONSTWO-DIMENSIONAL SYSTEMS

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Antipov, Sergey V., Ye, Ziyu, Ananth, Nandini. 2015-05-14. Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach. https://doi.org/10.1063/1.4919667

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