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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.
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Habilitation à diriger des recherches
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Contributor : Gabriel Stoltz Connect in order to contact the contributor
Submitted on : Tuesday, June 19, 2012 - 5:14:42 PM
Last modification on : Thursday, February 3, 2022 - 11:14:35 AM
Long-term archiving on: : Thursday, September 20, 2012 - 2:41:08 AM



  • HAL Id : tel-00709965, version 1



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



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