160 citations · 1.1k across the 30 of their papers we have counts for
14 papers · 1 filter
Liquid water under vibrational strong coupling: an extended cavity Born-Oppenheimer molecular dynamics study
Jessica Bowles, Damien Laage, Jaime De La Fuente Diez +3
A computational study of liquid water when the system is coupled with a (model) Fabry-Perot cavity is reported. At this end, the Cavity Born-Oppenheimer Molecular Dynamics approach…
Quasi-classical simulations of resonance Raman spectra based on path integral linearization
Hugo Bessone, Rodolphe Vuilleumier, Riccardo Spezia
Based on a linearization approximation coupled with path integral formalism, we propose a method derived from the propagation of quasi-classical trajectories to simulate resonance…
Computing three-dimensional densities from force densities improves statistical efficiency
Samuel W. Coles, Daniel Borgis, Rodolphe Vuilleumier +1
The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditional…
The MgCO-CaCO-LiCO-NaCO-KCO Carbonate Melts: Thermodynamics and Transport Properties by Atomistic Simulations
Elsa Desmaele, Nicolas Sator, Rodolphe Vuilleumier +1
Atomistic simulations provide a meaningful way to determine the physico-chemical properties of liquids in a consistent theoretical framework. This approach takes on particular usef…
Atomistic simulations of molten carbonates: thermodynamic and transport properties of the Li2CO3-Na2CO3-K2CO3 system
Elsa Desmaele, Nicolas Sator, Rodolphe Vuilleumier +1
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part…
Fully quantum description of the Zundel ion: combining variational quantum Monte Carlo with path integral Langevin dynamics
Félix Mouhat, Sandro Sorella, Rodolphe Vuilleumier +2
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution…