A formulation of the ring polymer molecular dynamics

DOI10.1080/08927022.2010.547854MaRDI QIDQ4905800zbMATH OpenOpenAlexFDO

Authors Atsushi Horikoshi

Publication date 20 February 2013

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1401.0790

zbMATH Keywords

correlation functionspath integral molecular dynamicsquantum dynamics

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Path integrals in quantum mechanics (81S40) Molecular physics (81V55) Statistical mechanics of polymers (82D60)

Abstract: The exact formulation of the path integral centroid dynamics is extended to include composites of the position and momentum operators. We present the generalized centroid dynamics (GCD), which provides a basis to calculate Kubo-transformed correlation functions by means of classical averages. We define various types of approximate GCD, one of which is equivalent to the ring polymer molecular dynamics (RPMD). The RPMD and another approximate GCD are tested in one-dimensional harmonic system, and it is shown that the RPMD works better in the short time region.

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Cites work

• Generalized Hamiltonian Dynamics
• scientific article; zbMATH DE number 2027759 (Why is no real title available?)
• scientific article; zbMATH DE number 3282537 (Why is no real title available?)
• The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para -hydrogen

Cited in

(5)

• Ring pattern solutions of a free boundary problem in diblock copolymer morphology
• Ring formation in divalent-receptor-divalent-ligand interaction: Pseudocooperative shapes of Scatchard plots
• Understanding the reversible looping kinetics of a long chain polymer molecule in solution with Dirac delta coupling. An exact analytical perspective.
• Semiclassical chaos in atomic clusters: an exploration with ring-polymer molecular dynamics
• Complex dynamics of a pyranose ring structure molecule attached to an atomic force micro\-scope

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