First-principles calculation of the Coulomb interaction parameters U and J for actinide dioxides

Autor: Bernard Amadon, Robinson Outerovitch, Jean Baptiste Morée

Publikováno v: Physical Review B. 103

We present ab initio calculations of effective interaction parameters $U$ and $J$ for dioxides of actinides from uranium to curium. We first use a self-consistent scheme using $\mathrm{DFT}+U$ and constrained random phase approximation (cRPA). For ${

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::15c8bd9b566af0c07058cf7ed07cd956
https://doi.org/10.1103/physrevb.103.045113

ABINIT: Overview and focus on selected capabilities

Autor: Marc Torrent, Nicholas A. Pike, Fabien Bruneval, Henrique Pereira Coutada Miranda, Alessandra Romero, Fabio Ricci, Matteo Giantomassi, Alexandre Martin, Xavier Gonze, Yannick Gillet, Massimiliano Stengel, Lucas Baguet, François Bottin, Francesco Naccarato, Benoit Van Troeye, Tonatiuh Rangel, Olivier Gingras, Guido Petretto, Eric Bousquet, Bernard Amadon, Damien Caliste, Cyrus E. Dreyer, D. R. Hamann, Thomas Applencourt, Guillaume Brunin, Jules Denier, Josef W. Zwanziger, Miquel Royo, Gabriel Antonius, Jordan Bieder, Matthieu J. Verstraete, Julia Wiktor, Valentin Planes, Douglas C. Allan, Gérald Jomard, F. Jollet, Sergei Prokhorenko, Gian-Marco Rignanese, Geoffroy Hautier, Michiel van Setten, Michel Côté, Philippe Ghosez, J. Bouchet

Publikováno v: The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020)
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Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Recercat. Dipósit de la Recerca de Catalunya
instname
Digital.CSIC. Repositorio Institucional del CSIC
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
The Journal of Chemical Physics

Paper published as part of the special topic on Electronic Structure Software
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 theor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc5f9a012fda203a7866ae56c16c06c9
https://hdl.handle.net/2078.1/228535

First-principles calculation of Coulomb interaction parameters for lanthanides: Role of self-consistence and screening processes

Autor: Bernard Amadon, Jean Baptiste Morée

Publikováno v: Physical Review B. 98

We present ab initio calculations of electronic structure and Coulomb interaction parameters for lanthanides, from Ce to Lu. We use a self-consistent scheme based on the density functional theory (DFT)+$U$ and constrained random-phase approximation (

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c31e280fb5c97ef919f14dcaae40129c
https://doi.org/10.1103/physrevb.98.205101

Recent developments in the ABINIT software package

Autor: B. Van Troeye, David Waroquiers, A. Martin, J. Bieder, A.A. Shukri, Fan Liu, Julia Wiktor, Josef W. Zwanziger, Jean-Michel Beuken, Bernard Amadon, Yann Pouillon, Aurélien Lherbier, G. Geneste, Antoine Levitt, M. Delaveau, Oleg Rubel, A. Gerossier, Matthieu J. Verstraete, F. Jollet, Samuel Poncé, L. He, Yannick Gillet, Boris Dorado, Donat J. Adams, S. Le Roux, C. Espejo, Damien Caliste, Martin Stankovski, Bruno Rousseau, Marc Torrent, D. R. Hamann, Fabien Bruneval, Michel Côté, Bin Xu, Christophe Audouze, Carlos A. Martins, Tonatiuh Rangel, F. Dahm, Alessandra Romero, Micael J. T. Oliveira, Gian-Marco Rignanese, Luigi Genovese, Igor Lukačević, A. Zhou, Gérald Jomard, M. Di Gennaro, Eric Bousquet, J. Laflamme Janssen, Matteo Giantomassi, Thomas Applencourt, A. Bokhanchuk, M. J. van Setten, Xavier Gonze, F Da Pieve, F. Abreu Araujo

Publikováno v: Computer Physics Communications
Computer Physics Communications, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩
Computer Physics Communications, Elsevier, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩

ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c1698dad580785d13d2e78b354469d0
https://cea.hal.science/cea-01849847

Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium

Autor: Bernard Amadon, Fabien Bruneval, Thomas Applencourt

Publikováno v: Physical Review B
Physical Review B, 2014, 89, pp.125110. ⟨10.1103/PhysRevB.89.125110⟩
Physical Review B, American Physical Society, 2014, 89, pp.125110. ⟨10.1103/PhysRevB.89.125110⟩

We report an implementation of the constrained random phase approximation (cRPA) method within the projector augmented-wave framework. It allows for the calculation of the screened interaction in the same Wannier orbitals as our recent DFT+U and DFT+

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::960dfe4c28c8b839871426b35d8622c9
https://cea.hal.science/cea-03200179