Skip to Main content Skip to Navigation
Habilitation à diriger des recherches

Simulation moléculaire : Problèmes dynamiques et hors d'équilibre

Abstract : Molecular simulation aims at understanding and predicting the macroscopic properties of matter from models at the microscopic scale. This memoir presents some works related to this general aim, both in the frameworks of classical statistical physics and quantum physics. The works in statistical physics can actually further be classified into two categories: the computation of equilibrium properties, with an emphasis on free energy differences (Chapter~2), and the study of nonequilibrium systems in their steady-states, with a focus on transport coefficients obtained from linear response (Chapter~3). In both cases, these studies are often performed with nonequilibrium or nonlinear dynamics, the distinction arising from the fact that the stationary state of the dynamics is either an equilibrium one (possibly upon an appropriate correction) or a nonequilibrium one. Some results on quantum dynamics are also presented in Chapter 4: the adiabatic switching of degenerate eigenstates, using a fictitious dynamics; and the time evolution of local defects in crystals.
Document type :
Habilitation à diriger des recherches
Complete list of metadatas

Cited literature [167 references]  Display  Hide  Download

https://tel.archives-ouvertes.fr/tel-00709965
Contributor : Gabriel Stoltz <>
Submitted on : Tuesday, June 19, 2012 - 5:14:42 PM
Last modification on : Saturday, November 30, 2019 - 1:21:39 AM
Long-term archiving on: : Thursday, September 20, 2012 - 2:41:08 AM

File

Identifiers

  • HAL Id : tel-00709965, version 1

Collections

Citation

Gabriel Stoltz. Simulation moléculaire : Problèmes dynamiques et hors d'équilibre. Analyse numérique [math.NA]. Université Paris-Est, 2012. ⟨tel-00709965⟩

Share

Metrics

Record views

1185

Files downloads

766