# SPD

## Seminar

### Stochastic molecular dynamics

Seminar Room 1, Newton Institute

#### Abstract

Starting from the Schrödinger equation for nuclei-electron systems I will show two stochastic molecular dynamics effects derived from a Gibbs distribution: - when the ground state has a large spectral gap a precise Langevin equation for molecular dynamics approximates observables from the Schrödinger equation - if the gap is smaller in some sense, the temperature also gives a precise correction to the ab initio ground state potential energy. The two approximation results holds with a rate depending on the spectral gap and the ratio of nuclei and electron mass. I will also give an example of coarse-graining this stochastic Langevin molecular dynamics equation to obtain a continuum stochastic partial differential equation for phase transitions.#### Video

**The video for this talk should appear here if JavaScript is enabled.**

If it doesn't, something may have gone wrong with our embedded player.

We'll get it fixed as soon as possible.

If it doesn't, something may have gone wrong with our embedded player.

We'll get it fixed as soon as possible.