Pregled bibliografske jedinice broj: 820672
Recent developments in the ABINIT software package
Recent developments in the ABINIT software package // Computer physics communications, 205 (2016), 106-131 doi:10.1016/j.cpc.2016.04.003 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 820672 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Recent developments in the ABINIT software package
Autori
Gonze, X. ; Jollet, F. ; Abreu Araujo, F. ; Adams, D. ; Amadon, B. ; Applencourt, T. ; Audouze, C. ; Beuken, J.-M. ; Bieder, J. ; Bokhanchuk, A. ; Bousquet, E. ; Bruneval, F. ; Caliste, D. ; Côté, M. ; Dahm, F. ; Da Pieve, F. ; Delaveau, M. ; Di Gennaroe, M. ; Dorado, B. ; Espejo, C. ; Geneste, G. ; Genovese, L. ; Gerossier, A. ; Giantomassi, M. ; Gillet, Y. ; Hamann, D.R. ; He, L. ; Jomard, G. ; Laflamme Janssen, J. ; Le Roux, S. ; Levitt, A. ; Lherbier, 5, A. ; Liu, F. ; Lukačević, Igor ; Martin, A. ; Martins, C. ; Oliveira, M.J.T. ; Poncé, S. ; Pouillon, Y. ; Rangel, T. ; Rignanese, G.-M. ; Romero, A.H. ; Rousseau, B. ; Rubel, O. ; Shukri, A.A. ; Stankovski, M. ; Torrent, M. ; Van Settena, M.J. ; Van Troeye, B. ; Verstraete, M.J. ; Waroquiers, D. ; Wiktor, J. ; Xue, B. ; Zhou, A. ; Zwanziger, J.W.
Izvornik
Computer physics communications (0010-4655) 205
(2016);
106-131
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
First-principles calculation ; Electronic structure ; Density Functional Theory ; Many-Body Perturbation Theory
Sažetak
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), Many-Body Perturbation Theory (GW approximation and Bethe–Salpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
POVEZANOST RADA
Projekti:
EK-FP7-PRACE-DECI11-46 - Spin-fonon vezanje u multiferoičnim ortokromitima (SPOC-MULOR) (Lukačević, Igor, EK - PRACE DECI-11 (Tier-1) 2013) ( CroRIS)
Ustanove:
Sveučilište u Osijeku - Odjel za fiziku
Profili:
Igor Lukacevic
(autor)
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus