312 citations · 1.1k across the 16 of their papers we have counts for
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Ab initio model of optical properties of two-temperature warm dense matter
Bastian Holst, Vanina Recoules, Stephane Mazevet +7
We present a model to describe thermophysical and optical properties of two-temperature systems consisted of heated electrons and cold ions in a solid lattice that occur during ult…
First-principle study of paraelectric and ferroelectric CsHPO including dispersion forces: stability and related vibrational, dielectric and elastic properties
Benoit Van Troeye, Michiel Jan van Setten, Matteo Giantomassi +3
Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsHPO, a ferroelectric mater…
Interatomic force constants including the DFT-D dispersion contribution
Benoit Van Troeye, Marc Torrent, Xavier Gonze
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has be…