Xavier Gonze

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

Xavier Gonze, Changyol Lee · Physical review. B, Condensed matter · 1997 · 3.4K citations

Natural Sciences, Physics, Condensed Matter Physics +16

First-principles computation of material properties: the ABINIT software project

Xavier Gonze, J.-M. Beuken, Razvan Caracas et al. · Computational Materials Science · 2002 · 3.1K citations

Natural Sciences, Materials Engineering, Materials Science +16

ABINIT: First-principles approach to material and nanosystem properties

Xavier Gonze, Bernard Amadon, P.-M. Anglade et al. · Computer Physics Communications · 2009 · 2.7K citations

Natural Sciences, Materials Science, Physics +12

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

Michiel J. van Setten, Matteo Giantomassi, Éric Bousquet et al. · Computer Physics Communications · 2018 · 2.1K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +5

Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman et al. · Science · 2016 · 1.6K citations · Full text

Natural Sciences, Chemistry, Physics +13