SHARC: <i>ab Initio</i> Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

Richter, Martin; Marquetand, Philipp; González‐Vázquez, Jesús; R. Solá, Ignacio; González, Leticia

doi:10.1021/ct1007394

Public

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

Published in Journal of Chemical Theory and Computation • Mar 29, 2011

Authors:

Martin Richter

Philipp Marquetand

Jesús González‐Vázquez

Abstract

We present a semiclassical surface-hopping method which is able to treat arbitrary couplings in molecular systems including all degrees of freedom. A reformulation of the standard surface-hopping scheme in terms of a unitary transformation matrix allows for the description of interactions like spin-...

Subject

Surface hopping

Semiclassical physics

Physics

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