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- Xavier Gonze, Bernard Amadon, +30 authors Joe W. Zwanziger
- Computer Physics Communications
- 2009

ABINIT [1] allows one to study, from first principles, systems made of electrons and nuclei (e.g. periodic solids, molecules, nanostructures, ...), on the basis of Density Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many… (More)

- Kurt Lejaeghere, Gustav Bihlmayer, +66 authors Stefaan Cottenier
- Science
- 2016

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15… (More)

- Yannick Gillet, Stefan Kontur, Matteo Giantomassi, Claudia Draxl, Xavier Gonze
- Scientific reports
- 2017

Raman spectra obtained by the inelastic scattering of light by crystalline solids contain contributions from first-order vibrational processes (e.g. the emission or absorption of one phonon, a quantum of vibration) as well as higher-order processes with at least two phonons being involved. At second order, coupling with the entire phonon spectrum induces a… (More)

- Xavier Gonze, François Jollet, +52 authors Joe W. Zwanziger
- Computer Physics Communications
- 2016

- F Da Pieve, S Di Matteo, +4 authors X Gonze
- Physical review letters
- 2013

Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections (GW@LSDA+U) that… (More)

- Yannick Gillet, Matteo Giantomassi, Xavier Gonze
- Computer Physics Communications
- 2016

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