S
Stéphane Leroux
Researcher at Université catholique de Louvain
Publications - 3
Citations - 2365
Stéphane Leroux is an academic researcher from Université catholique de Louvain. The author has contributed to research in topics: ABINIT & Space partitioning. The author has an hindex of 2, co-authored 3 publications receiving 2140 citations.
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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.
Journal ArticleDOI
Large scale ab initio calculations based on three levels of parallelization
TL;DR: This k-points-multiband-FFT parallelization scheme based on an efficient multiband eigenvalue solver, called the locally optimal block preconditioned conjugate gradient method, and using an optimized three-dimensional (3D) fast Fourier transform (FFT) in the ab initio plane-wave code abinit is implemented.
Journal ArticleDOI
Accurate quantum–mechanical evaluation of the electric polarization of periodic solids using a multi-step method
Stéphane Leroux,Xavier Gonze +1 more
TL;DR: In this article, the authors improved the integration scheme and obtained a better accuracy without the need for a finer sampling, using multi-step overlap matrices instead of only nearest-neighbor overlap matrix, and results in higher precision for almost no additional computation cost.