A finite-difference implementation of the Caldeira-Leggett master equation

J Chem Phys. 2009 Jan 21;130(3):034105. doi: 10.1063/1.3059006.

Abstract

The Caldeira-Leggett master equation for dissipative quantum dynamics has predominantly been implemented in phase space, where it plays the role of a quantum Fokker-Planck equation. Here we demonstrate the feasibility of a pure coordinate space implementation in the case of intermediate damping strength and temperature, for times long enough to observe thermal equilibration. After a thorough numerical investigation of the analytically solvable harmonic oscillator case, a Morse oscillator model is studied. This is a case in which a quantal phase space approach would be difficult to implement and we show how analytical results for thermal averages are reproduced to a surprisingly high degree.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Chemistry Techniques, Analytical / methods
  • Chemistry, Physical / methods*
  • Computer Simulation
  • Kinetics
  • Models, Statistical
  • Models, Theoretical
  • Oscillometry
  • Quantum Theory
  • Temperature