M
M. J. van Setten
Researcher at Université catholique de Louvain
Publications - 10
Citations - 2113
M. J. van Setten is an academic researcher from Université catholique de Louvain. The author has contributed to research in topics: Density functional theory & CZTS. The author has an hindex of 10, co-authored 10 publications receiving 1405 citations. Previous affiliations of M. J. van Setten include Karlsruhe Institute of Technology.
Papers
More filters
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.
Journal ArticleDOI
The GW-Method for Quantum Chemistry Applications: Theory and Implementation.
TL;DR: The GW-technology corrects the Kohn-Sham (KS) single particle energies and single particle states for artifacts of the exchange-correlation (XC) functional of the underlying density functional theory (DFT) calculation.
Journal ArticleDOI
Quasi-Particle Self-Consistent GW for Molecules.
F. Kaplan,Michael E. Harding,C. Seiler,Florian Weigend,Florian Weigend,Ferdinand Evers,M. J. van Setten +6 more
TL;DR: It is shown that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.
Journal ArticleDOI
Automation methodologies and large-scale validation for G W : Towards high-throughput G W calculations
TL;DR: A method is developed and used to validate the accuracy of G_0W_0 using the PBE starting point, and the Godby-Needs plasmon pole model, on a set of about 80 solids to find correlations between computational parameters that can be used to further improve the automatization ofGW calculations.