Author
Michiel van Setten
Other affiliations: MESA+ Institute for Nanotechnology, Radboud University Nijmegen, Karlsruhe Institute of Technology ...read more
Bio: Michiel van Setten is an academic researcher from Université catholique de Louvain. The author has contributed to research in topics: Density functional theory & Hydrogen storage. The author has an hindex of 18, co-authored 38 publications receiving 2200 citations. Previous affiliations of Michiel van Setten include MESA+ Institute for Nanotechnology & Radboud University Nijmegen.
Papers
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Ghent University1, Forschungszentrum Jülich2, Aalto University3, Åbo Akademi University4, Vienna University of Technology5, Duke University6, University of Grenoble7, École Polytechnique Fédérale de Lausanne8, Durham University9, International School for Advanced Studies10, Max Planck Society11, Uppsala University12, Humboldt University of Berlin13, Fritz Haber Institute of the Max Planck Society14, Technical University of Denmark15, National Institute of Standards and Technology16, University of Udine17, Université catholique de Louvain18, University of Basel19, Harvard University20, University of California, Davis21, Rutgers University22, University of York23, Wake Forest University24, Science and Technology Facilities Council25, University of Oxford26, University of Vienna27, Leibniz Institute for Neurobiology28, Dresden University of Technology29, Radboud University Nijmegen30, University of Tokyo31, Centre national de la recherche scientifique32, University of Cambridge33, Royal Holloway, University of London34, University of California, Santa Barbara35, University of Luxembourg36, Los Alamos National Laboratory37, Harbin Institute of Technology38
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.
Abstract: The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.
1,141 citations
Université catholique de Louvain1, Université du Québec à Trois-Rivières2, Université Paris-Saclay3, University of Paris4, University of Liège5, Université de Montréal6, Ghent University7, Rutgers University8, Wake Forest University9, Martin Luther University of Halle-Wittenberg10, Lawrence Berkeley National Laboratory11, University of California, Berkeley12, University of Cantabria13, West Virginia University14, Katholieke Universiteit Leuven15, Dalhousie University16
TL;DR: An analysis of the impact that Abinit has had, through for example the bibliometric indicators of the 2009 publication, and the new capabilities of abinit that have been implemented during the last three years are covered, complementing a recent update of the2009 article published in 2016.
347 citations
Université catholique de Louvain1, Karlsruhe Institute of Technology2, University of Oxford3, Max Planck Society4, Boston University5, Lawrence Berkeley National Laboratory6, University of Science and Technology of China7, Central University of Finance and Economics8, University of California, Berkeley9, University of Regensburg10, Aalto University11
TL;DR: The GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies.
Abstract: We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G0W0@PBE level using the software packages TURBOMOLE, FHI-aims, and BerkeleyGW. The use of these three codes allows for a quantitative comparison of the type of basis set (plane wave or local orbital) and handling of unoccupied states, the treatment of core and valence electrons (all electron or pseudopotentials), the treatment of the frequency dependence of the self-energy (full frequency or more approximate plasmon-pole models), and the algorithm for solving the quasi-particle equation. Primary results include reference values for future benchmarks, best practices for convergence within a particular approach, and average error bars for the most common approximations.
261 citations
West Virginia University1, Corning Inc.2, University of Paris3, University of Liège4, Université Paris-Saclay5, Université catholique de Louvain6, University of Grenoble7, Stony Brook University8, Rutgers University9, Institute of Cost and Management Accountants of Bangladesh10, Catalan Institution for Research and Advanced Studies11, Katholieke Universiteit Leuven12, Rensselaer Polytechnic Institute13, Chalmers University of Technology14, Dalhousie University15, Skolkovo Institute of Science and Technology16
TL;DR: This article focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT.
Abstract: abinit is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe-Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the "temperature-dependent effective potential" approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which abinit relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mossbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The abinit DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. abinit has strong links with many other software projects that are briefly mentioned.
172 citations
TL;DR: D density functional calculations in the generalized gradient approximation are used to study a broad range of possible beta-rhombohedral structures containing interstitial atoms and partially occupied sites within a 105 atoms framework, finding the two most stable structures are practically degenerate in energy and semiconducting.
Abstract: Its low weight, high melting point, and large degree of hardness make elemental boron a technologically interesting material. The large number of allotropes, mostly containing over a hundred atoms in the unit cell, and their difficult characterization challenge both experimentalists and theoreticians. Even the ground state of this element is still under discussion. For over 30 years, scientists have attempted to determine the relative stability of α- and β-rhombohedral boron. We use density functional calculations in the generalized gradient approximation to study a broad range of possible β-rhombohedral structures containing interstitial atoms and partially occupied sites within a 105 atoms framework. The two most stable structures are practically degenerate in energy and semiconducting. One contains the experimental 320 atoms in the hexagonal unit cell, and the other contains 106 atoms in the triclinic unit cell. When populated with the experimental 320 electrons, the 106 atom structure exhibits a band ...
154 citations
Cited by
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University of Udine1, École Polytechnique Fédérale de Lausanne2, University of Lugano3, Leipzig University4, University of Paris5, University of North Texas6, Princeton University7, National Research Council8, International School for Advanced Studies9, Cornell University10, University of Lincoln11, University of Milan12, École Polytechnique13, International Centre for Theoretical Physics14, University of Paderborn15, University of Oxford16, Jožef Stefan Institute17, University of Padua18, Sapienza University of Rome19, Vietnam Academy of Science and Technology20, University of British Columbia21, Centre national de la recherche scientifique22, University of Lorraine23, University of Zurich24, École Normale Supérieure25, Université Paris-Saclay26, Wake Forest University27, Temple University28
TL;DR: Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
Abstract: Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software
3,638 citations
University of Udine1, University of Lugano2, École Polytechnique Fédérale de Lausanne3, Leipzig University4, University of Paris5, University of North Texas6, Princeton University7, National Research Council8, International School for Advanced Studies9, Cornell University10, University of Lincoln11, University of Milan12, École Polytechnique13, International Centre for Theoretical Physics14, University of Paderborn15, University of Oxford16, Jožef Stefan Institute17, University of Padua18, Sapienza University of Rome19, Vietnam Academy of Science and Technology20, University of British Columbia21, Centre national de la recherche scientifique22, University of Lorraine23, École Normale Supérieure24, University of Zurich25, Université Paris-Saclay26, Wake Forest University27, Temple University28
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density functional theory, density functional perturbation theory, and many-body perturbations theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches.
Abstract: Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
2,818 citations
TL;DR: A future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence is envisaged.
Abstract: Here we summarize recent progress in machine learning for the chemical sciences. We outline machine-learning techniques that are suitable for addressing research questions in this domain, as well as future directions for the field. We envisage a future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence.
2,295 citations
01 Feb 1995
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg
1,652 citations