177 citations · 219 across the 3 of their papers we have counts for
3 papers
Ab initio Canonical Sampling based on Variational Inference
Alois Castellano, Francois Bottin, Johann Bouchet +2
Finite temperature calculations, based on ab initio molecular dynamics (AIMD) simulations, are a powerful tool able to predict material properties that cannot be deduced from groun…
Tin (Sn) at high pressure: review, X-ray diffraction, DFT calculations, and Gibbs energy modeling
Guillaume Deffrennes, Philippe Faure, François Bottin +2
An assessment of the Sn unary system is presented. First, the literature on phase equilibria, the thermodynamic properties, the volume and related properties, and shock compression…
Large scale ab initio calculations based on three levels of parallelization
François Bottin, Stéphane Leroux, Andrew Knyazev +1
We suggest and implement a parallelization scheme based on an efficient multiband eigenvalue solver, called the locally optimal block preconditioned conjugate gradient LOBPCG metho…