The Nose-Hoover looped chain thermostat for low temperature thawed Gaussian wave-packet dynamics

David J. Coughtrie*, David P. Tew

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

2 Citations (Scopus)

Abstract

We have used a generalised coherent state resolution of the identity to map the quantum canonical statistical average for a general system onto a phase-space average over the centre and width parameters of a thawed Gaussian wave packet. We also propose an artificial phase-space density that has the same behaviour as the canonical phase-space density in the low-temperature limit, and have constructed a novel Nose-Hoover looped chain thermostat that generates this density in conjunction with variational thawed Gaussian wave-packet dynamics. This forms a new platform for evaluating statistical properties of quantum condensed-phase systems that has an explicit connection to the time-dependent Schrodinger equation, whilst retaining many of the appealing features of path-integral molecular dynamics. (C) 2014 AIP Publishing LLC.

Original languageEnglish
Article number194106
Number of pages15
JournalJournal of Chemical Physics
Volume140
Issue number19
DOIs
Publication statusPublished - 21 May 2014

Keywords

  • QUANTUM-STATISTICAL MECHANICS
  • THERMAL RATE CONSTANTS
  • PATH CENTROID DENSITY
  • MM3 FORCE-FIELD
  • INTEGRAL MOLECULAR-DYNAMICS
  • DEPENDENT HARTREE APPROACH
  • COUPLED COHERENT STATES
  • NON-HAMILTONIAN SYSTEMS
  • EQUILIBRIUM PROPERTIES
  • FORMULATION

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