160 citations · 1.1k across the 30 of their papers we have counts for
31 papers
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…
Predicting the Charge Density Response in Metal Electrodes
Andrea Grisafi, Augustin Bussy, Mathieu Salanne +1
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fie…
Rényi entropy of quantum anharmonic chain at non-zero temperature
Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier
The interplay of quantum and classical fluctuations in the vicinity of a quantum critical point (QCP) gives rise to various regimes or phases with distinct quantum character. In th…
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…
Thermal dependence of the hydrated proton and optimal proton transfer
Félix Mouhat, Matteo Peria, Tommaso Morresi +3
Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing i…
Mass-Zero constrained dynamics for simulations based on orbital-free density functional theory
Alessandro Coretti, Taylor J. Baird, Rodolphe Vuilleumier +1
A new algorithm for efficient and fully time-reversible integration of first-principles molecular dynamics based on orbital-free density functional theory (OFDFT) is presented. The…