Single switch surface hopping for molecular dynamics

Clotilde Fermanian

Description

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

Sujets

• Hamiltonian
• Quadratic function
• Wave function
• Université de Paris

Informations

• Publié par: pefav
• Nombre de lectures: 13
• Langue: English

Extrait

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∂ t ψ h − h 2 2 Δψ h +V(q)ψ h = 0,(q, t)∈R d ×R, ψ h (q,0) =ψ 0 h (q)∈L 2 (R d ,C N ) V(q)∈C N,N is thepotential valued in the set of her-: smooth, mitian matrices and of subquadratic growth,

v h= t u m M elsuncu rtnocele 1,

ψ h (t, q)is thewave function.

3