Chapter 20
Path-Integral Approaches to Non-Adiabatic Dynamics
Maximilian A. C. Saller,
Johan E. Runeson,
Jeremy O. Richardson,
Maximilian A. C. Saller
Laboratory of Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland
Search for more papers by this authorJohan E. Runeson
Laboratory of Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland
Search for more papers by this authorJeremy O. Richardson
Laboratory of Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland
Search for more papers by this authorMaximilian A. C. Saller,
Johan E. Runeson,
Jeremy O. Richardson,
Maximilian A. C. Saller
Laboratory of Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland
Search for more papers by this authorJohan E. Runeson
Laboratory of Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland
Search for more papers by this authorJeremy O. Richardson
Laboratory of Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland
Search for more papers by this authorBook Editor(s):Leticia González,
Roland Lindh,
Leticia González
Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Austria
Search for more papers by this authorRoland Lindh
Department of Chemistry – BMC, Uppsala University, Sweden
Search for more papers by this authorSummary
In this chapter, we describe methods for simulating non-adiabatic dynamics based on the path-integral formulation of quantum mechanics. In order to employ trajectory calculations to a system of more than one electronic state, we introduce the mapping formalism and explain how this approach can be used with linearized semiclassical or ring-polymer molecular dynamics.
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