32 Pages
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Single switch surface hopping for molecular dynamics

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32 Pages
English

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Single switch surface hopping for molecular dynamics Clotilde Fermanian Kammerer Universite Paris Est, UMR 8050 du CNRS Nice, 13-14 November 2008 Mathematical methods for “Ab initio” Quantum Chemistry 1

  • quadratic functions

  • wave function

  • cross when

  • mathematical methods

  • hagedorn's potentials

  • th direction

  • surface hopping

  • universite de paris

  • single switch


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Single switch surface hopping for molecular dynamics
Clotilde Fermanian Kammerer
Universit´eParisEst,UMR8050duCNRS
Nice, 13-14 November 2008
Mathematical methods for “Ab initio” Quantum Chemistry
1.
2.
3.
4.
Introduction
The algorithm
Numerics
Extensions of the
Schedule
algorithm
of
the
talk
1. INTRODUCTION
1.1. The Schro¨ dinger equation
The dynamics of molecules is described inheimerrn-OppenoB approximationtiuaeqerngdi¨ohrcSaybno
ih∂tψhh22Δψh+V(q)ψh= 0,(q, t)Rd×R, ψh(q,0) =ψ0h(q)L2(Rd,CN) V(q)CN,Nis thepotential valued in the set of her-: smooth, mitian matrices and of subquadratic growth,
v h=tumMelsuncurtnocele1,
ψh(t, q)is thewave function.
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