Forward-backward semiclassical simulation of dynamical processes in liquids

Nancy Makri, Akira Nakayama, Nicholas J. Wright

Research output: Contribution to journalArticlepeer-review

Abstract

Forward-backward semiclassical dynamics (FBSD) provides a practical methodology for including quantum mechanical effects in classical trajectory simulations of polyatomic systems. FBSD expressions for time-dependent expectation values or correlation functions take the form of phase space integrals with respect to trajectory initial conditions, weighted by the coherent state transform of a corrected density operator. Quantization through a discretized path integral representation of the Boltzmann operator ensures a proper treatment of zero point energy effects and of imaginary components in finite-temperature correlation functions, and extension to systems obeying Bose statistics is possible. Accelerated convergence is achieved via Monte Carlo or molecular dynamics sampling techniques and through the construction of improved imaginary time propagators. The accuracy of the methodology is demonstrated on several model systems, including models of Bose and Fermi particles. Applications to liquid argon, neon and para-hydrogen are presented.

Original languageEnglish (US)
Pages (from-to)391-417
Number of pages27
JournalJournal of Theoretical and Computational Chemistry
Volume3
Issue number3
DOIs
StatePublished - Sep 2004

Keywords

  • Liquids
  • Quantum mechanical effects
  • Semiclassical propagation
  • Simulation
  • Time correlation functions

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics

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