Quantum Dynamics Methods Based on the Real-Time Path Integral

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

This Chapter describes path integral methods for studying the dynamics of quantum systems in large (polyatomic or condensed-phase) environments. The path integral formulation allows the analytical elimination of quadratic degrees of freedom at any temperature, offering a major advantage in the case of system-bath Hamiltonians. Stable and efficient fully quantum mechanical algorithms for propagating the reduced density matrix of continuous or discrete systems coupled to one or multiple harmonic baths are described, and available methods for more complex Hamiltonians are discussed.

Original languageEnglish (US)
Title of host publicationComprehensive Computational Chemistry, First Edition
Subtitle of host publicationVolume 1-4
EditorsManuel Yáñez, Russell J Boyd
PublisherElsevier
PagesV4-293-V4-305
Volume4
ISBN (Electronic)9780128219782
DOIs
StatePublished - 2023

Keywords

  • Coherence
  • Decoherence
  • Dissipation
  • Influence functional
  • Interference
  • Iterative algorithm
  • Memory
  • Path integral
  • Quantum dynamics
  • Quantum-classical
  • Reduced density matrix
  • Semiclassical
  • Spectral density
  • System-bath
  • Temporal nonlocality
  • Tensor decomposition

ASJC Scopus subject areas

  • General Chemistry

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