G
Gian-Marco Rignanese
Researcher at Université catholique de Louvain
Publications - 178
Citations - 16379
Gian-Marco Rignanese is an academic researcher from Université catholique de Louvain. The author has contributed to research in topics: Band gap & Density functional theory. The author has an hindex of 48, co-authored 162 publications receiving 13238 citations. Previous affiliations of Gian-Marco Rignanese include University of California, Berkeley & Lawrence Berkeley National Laboratory.
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Journal ArticleDOI
First-principles computation of material properties: the ABINIT software project
Xavier Gonze,Jean-Michel Beuken,Razvan Caracas,F Detraux,M Fuchs,Gian-Marco Rignanese,Luc Sindic,Matthieu J. Verstraete,G. Zérah,F. Jollet,Marc Torrent,A Roy,Masayoshi Mikami,Philippe Ghosez,Jean-Yves Raty,D. C. Allan +15 more
TL;DR: ABINITv3.0 is described, in which freedom of sources, reliability, portability, and self-documentation are emphasised, in the development of a sophisticated plane-wave pseudopotential code.
Journal ArticleDOI
ABINIT: First-principles approach to material and nanosystem properties
Xavier Gonze,Bernard Amadon,P.-M. Anglade,Jean-Michel Beuken,François Bottin,Paul Boulanger,Paul Boulanger,Fabien Bruneval,Damien Caliste,Razvan Caracas,Michel Côté,Thierry Deutsch,Luigi Genovese,Philippe Ghosez,Matteo Giantomassi,Stefan Goedecker,D. R. Hamann,Patrick Hermet,Patrick Hermet,F. Jollet,Gérald Jomard,Stéphane Leroux,M. Mancini,Stephane Mazevet,Micael J. T. Oliveira,Giovanni Onida,Yann Pouillon,Yann Pouillon,Tonatiuh Rangel,Gian-Marco Rignanese,Davide Sangalli,R. Shaltaf,Marc Torrent,Matthieu J. Verstraete,G. Zérah,Josef W. Zwanziger +35 more
TL;DR: The present paper provides an exhaustive account of the capabilities of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABinIT tutorials.
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Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere,Gustav Bihlmayer,Torbjörn Björkman,Torbjörn Björkman,Peter Blaha,Stefan Blügel,Volker Blum,Damien Caliste,Ivano E. Castelli,Stewart J. Clark,Andrea Dal Corso,Stefano de Gironcoli,Thierry Deutsch,J. K. Dewhurst,Igor Di Marco,Claudia Draxl,Claudia Draxl,Marcin Dulak,Olle Eriksson,José A. Flores-Livas,Kevin F. Garrity,Luigi Genovese,Paolo Giannozzi,Matteo Giantomassi,Stefan Goedecker,Xavier Gonze,Oscar Grånäs,Oscar Grånäs,E. K. U. Gross,Andris Gulans,Andris Gulans,Francois Gygi,D. R. Hamann,P. J. Hasnip,Natalie Holzwarth,Diana Iusan,Dominik B. Jochym,F. Jollet,Daniel M. Jones,Georg Kresse,Klaus Koepernik,Klaus Koepernik,Emine Kucukbenli,Emine Kucukbenli,Yaroslav Kvashnin,Inka L. M. Locht,Inka L. M. Locht,Sven Lubeck,Martijn Marsman,Nicola Marzari,Ulrike Nitzsche,Lars Nordström,Taisuke Ozaki,Lorenzo Paulatto,Chris J. Pickard,Ward Poelmans,Matt Probert,Keith Refson,Keith Refson,Manuel Richter,Manuel Richter,Gian-Marco Rignanese,Santanu Saha,Matthias Scheffler,Matthias Scheffler,Martin Schlipf,Karlheinz Schwarz,Sangeeta Sharma,Francesca Tavazza,Patrik Thunström,Alexandre Tkatchenko,Alexandre Tkatchenko,Marc Torrent,David Vanderbilt,Michiel van Setten,Veronique Van Speybroeck,John M. Wills,Jonathan R. Yates,Guo-Xu Zhang,Stefaan Cottenier +79 more
TL;DR: A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.
Journal ArticleDOI
A brief introduction to the ABINIT software package
Xavier Gonze,Gian-Marco Rignanese,Matthieu J. Verstraete,Jean-Michel Beuken,Yann Pouillon,Razvan Caracas,F. Jollet,Marc Torrent,G. Zérah,Masayoshi Mikami,Philippe Ghosez,M. Veithen,Jean-Yves Raty,Valerio Olevano,Fabien Bruneval,Lucia Reining,Rex Godby,Giovanni Onida,Hamann,D. C. Allan +19 more
TL;DR: The ABINIT software package allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties.
Journal ArticleDOI
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
M. J. van Setten,Matteo Giantomassi,Eric Bousquet,Matthieu J. Verstraete,D. R. Hamann,Xavier Gonze,Gian-Marco Rignanese +6 more
TL;DR: The PseudoDojo framework for developing and testing full tables of pseudopotentials is presented, and a new table generated with the ONCVPSP approach is demonstrated, leading to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotential.