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Single switch surface hopping for molecular quantum dynamics

Abstract : The aim of this text is to present a surface hopping approximation for molecular quantum dynamics obeying a Schrodinger equation with crossing eigenvalue surfaces. After motivating Schrodinger equations with matrix valued potentials, we describe the single switch algorithm and present some numerical results. Then we discuss the algorithm's mathematical justification and describe extensions to more general situations, where three eigenvalue surfaces intersect or the eigenvalues are of multiplicity two. We emphasize the generality of this surface hopping approximation for non-adiabatic transitions.
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Submitted on : Tuesday, May 1, 2012 - 11:33:47 AM
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Clotilde Fermanian Kammerer, Caroline Lasser. Single switch surface hopping for molecular quantum dynamics. Journal of Mathematical Chemistry, Springer Verlag (Germany), 2012, 50 (3), pp.620--635. ⟨10.1007/s10910-011-9816-5⟩. ⟨hal-00692650⟩



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