Force-Field Functor Theory: Classical Force-Fields which Reproduce Equilibrium Quantum Distributions

Force-Field Functor Theory: Classical Force-Fields which Reproduce Equilibrium Quantum Distributions

Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exa...

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Bibliographic Details
Main Authors: Ryan eBabbush, John Anthony Parkhill, Alan eAspuru-Guzik
Format: Article
Language:English
Published: Frontiers Media S.A. 2013-10-01
Series:Frontiers in Chemistry
Subjects:
Density Functional Theory
effective potentials
path integral molecular dynamics
nuclear quantum propagation
liquid hydrogen
Online Access:http://journal.frontiersin.org/Journal/10.3389/fchem.2013.00026/full

Internet

http://journal.frontiersin.org/Journal/10.3389/fchem.2013.00026/full

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