29 novembre 2019
Collège de France
Fuseau horaire Europe/Paris

Accurate determination of infrared spectroscopy in hydrogen-rich materials

Non programmé
20m
Amphitéâtre Marguerite de Navarre (Collège de France)

Amphitéâtre Marguerite de Navarre

Collège de France

Paris
Poster Physics Lunch & Posters session

Orateur

Dr Tommaso Morresi (Sorbonne Université, UPMC)

Description

The aim of this work is the calculation of vibrational properties of hydrogen-rich materials where Nuclear Quantum Effects play an important role. The computational methods are based on Molecular Dynamics simulations combined with Quantum Monte Carlo (QMC) for the electronic part and a Langevin thermostat correlated according to the covariance matrix of QMC nuclear forces. In particular, we want to assess the influence of the Langevin thermostats over dynamical properties such as vibrational spectra.

Field

Condensed Matter Physics

Language English

Auteurs principaux

Dr Tommaso Morresi (Sorbonne Université, UPMC) Dr Michele Casula (Sorbonne Université, UPMC) Prof. Rodolphe Vuilleumier (Ecole Normale Supérieure)

Documents de présentation

Aucun document.