111 citations · 214 across the 3 of their papers we have counts for
3 papers
Effective interaction potential for amorphous silica from ab initio simulations
Antoine Carre, Simona Ispas, Jurgen Horbach +1
We discuss a novel approach that allows to obtain effective potentials from ab initio trajectories. Our method consists in fitting the weighted radial distribution functions obtain…
New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
Antoine Carre, Juergen Horbach, Simona Ispas +1
A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. M…
Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study
Antoine Carré, Ludovic Berthier, Juergen Horbach +2
We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can b…