D
D. R. Hamann
Researcher at Rutgers University
Publications - 10
Citations - 7239
D. R. Hamann is an academic researcher from Rutgers University. The author has contributed to research in topics: ABINIT & Perturbation theory. The author has an hindex of 9, co-authored 10 publications receiving 5155 citations.
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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
Optimized norm-conserving Vanderbilt pseudopotentials
TL;DR: In this paper, a reformulation of the optimization is developed, including the ability to apply it to positive-energy atomic scattering states and to enforce greater continuity in the pseudopotential.
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.
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.
Journal ArticleDOI
Recent developments in the ABINIT software package
Xavier Gonze,F. Jollet,F. Abreu Araujo,Donat J. Adams,Bernard Amadon,Thomas Applencourt,Christophe Audouze,Jean-Michel Beuken,J. Bieder,A. Bokhanchuk,Eric Bousquet,Fabien Bruneval,Damien Caliste,Michel Côté,F. Dahm,F Da Pieve,M. Delaveau,M. Di Gennaro,Boris Dorado,C. Espejo,G. Geneste,Luigi Genovese,A. Gerossier,Matteo Giantomassi,Yannick Gillet,D. R. Hamann,L. He,Gérald Jomard,J. Laflamme Janssen,S. Le Roux,Antoine Levitt,Aurélien Lherbier,Fan Liu,Igor Lukačević,A. Martin,Carlos A. Martins,Micael J. T. Oliveira,Samuel Poncé,Yann Pouillon,Tonatiuh Rangel,Gian-Marco Rignanese,Alessandra Romero,Bruno Rousseau,Oleg Rubel,A.A. Shukri,Martin Stankovski,Marc Torrent,M. J. van Setten,B. Van Troeye,Matthieu J. Verstraete,David Waroquiers,Julia Wiktor,Bin Xu,A. Zhou,Josef W. Zwanziger +54 more
TL;DR: The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009, which include new physical and technical features that allow electronic structure calculations impossible to carry out in the previous versions.