Langevin molecular dynamics derived from Ehrenfest dynamics

  • Anders Szepessy (KTH Stockholm)
A3 01 (Sophus-Lie room)


One ab initio method to simulate molecular dynamics is to use Ehrenfest dynamics, also called quantum classical molecular dynamics, where classical nuclei are coupled to quantum modeled electrons. In this talk I will derive stochastic Langevin molecular dynamics for the nuclei from Ehrenfest dynamics, at positive temperature, assuming that the molecular system is in equilibrium and that the initial data for the electrons is stochastically perturbed from the ground state.

Anne Dornfeld

MPI for Mathematics in the Sciences Contact via Mail

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