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