Real time quantum dynamics preaveraged over imaginary time path integral: A formal basis for both Centroid Molecular Dynamics and Ring Polymer Molecular Dynamics

2013/08/17 by Seogjoo Jang, Jang, Seogjoo
Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Quantum Physics (quant-ph) #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.48550/arxiv.1308.3805

openalex publication_date 2013/08/17 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

An exact real time quantum dynamics preaveraged over imaginary time path integral is formulated for general condensed phase equilibrium ensemble. This formulation results in the well-known centroid dynamics approach upon filtering of centroid constraint, and provides a rigorous framework to understand and analyze a related quantum dynamics approximation method called ring polymer molecular dynamics. The formulation also serves as the basis for developing new kinds of quantum dynamics that utilize the cyclic nature of the imaginary time path integral.

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