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An Eulerian Surface Hopping Method for the Schrödinger Equation with Conical Crossings
2011
Multiscale Modeling & simulation
In a nucleonic propagation through conical crossings of electronic energy levels, the codimension two conical crossings are the simplest energy level crossings, which affect the Born-Oppenheimer approximation in the zeroth order term. The purpose of this paper is to develop the surface hopping method for the Schrödinger equation with conical crossings in the Eulerian formulation. The approach is based on the semiclassical approximation governed by the Liouville equations, which are valid away
doi:10.1137/090774185
fatcat:qnosknyqn5fjtljqr2x4ftsbtm