T
Thierry Deutsch
Researcher at University of Grenoble
Publications - 76
Citations - 6991
Thierry Deutsch is an academic researcher from University of Grenoble. The author has contributed to research in topics: Wavelet & Density functional theory. The author has an hindex of 29, co-authored 76 publications receiving 6105 citations. Previous affiliations of Thierry Deutsch include French Alternative Energies and Atomic Energy Commission & Commissariat à l'énergie atomique et aux énergies alternatives.
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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.
Journal ArticleDOI
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.
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CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study
TL;DR: In this paper, the authors studied CO oxidation on Pt(111) with ab initio density functional theory and identified the low energy pathway and transition state for the reaction and the key event is the breaking of an O-metal bond prior to the formation of a chemisorbed ${\mathrm{CO}}_{2}$ molecule.
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Daubechies wavelets as a basis set for density functional pseudopotential calculations
Luigi Genovese,Alexey Neelov,Stefan Goedecker,Thierry Deutsch,Seyed Alireza Ghasemi,Alexander Willand,Damien Caliste,Oded Zilberberg,Mark Rayson,Anders Bergman,Reinhold Schneider +10 more
TL;DR: This work describes in detail how this daubechies wavelets basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations.
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Efficient solution of Poisson's equation with free boundary conditions
TL;DR: This work obtains highly accurate electrostatic potentials for free boundary conditions at the cost of O(N log N) operations, where N is the number of grid points.