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Keywords:

  • semiclassical;
  • dephasing;
  • decoherence;
  • non- equilibrium;
  • Liouville

Abstract

In this article, we describe recent work on investigating the role of the environment in influencing coherent quantum dynamics. We review numerical methodology based on a semiclassical limit of the quantum Liouville equation for simulating quantum coherent processes using classical-like molecular dynamics simulation and ensemble averaging and apply the approach to simulate vibrational dephasing of I2 in cryogenic rare gas matrices and the quantum vibrations of OH stretches of HOD in D2O. We then describe a simple analytic and numerical model that highlights novel behavior that can be exhibited by quantum coherent processes in the presence of an environment that is not at thermal equilibrium. © 2012 Wiley Periodicals, Inc.