Recent developments in the ABINIT software package

B. van Troeye , J. W. Zwanziger , Xavier Gonze (1) , F. Jollet , F. Abreu Araujo (1) , D. Adams (2) , B. Amadon (2) , T. Applencourt , C. Audouze , J. M. Beuken , J. Bieder , A. Bokhanchuk , E. Bousquet (3) , F. Bruneval (4) , D. Caliste (5) , M. Cote , F. Dahm , F. da Pieve (1) , M. Delaveau , M. Di Gennaro , B. Dorado (6) , C. Espejo (7) , G. Geneste (2) , L. Genovese (5) , A. Gerossier , M. Giantomassi (1) , Y. Gillet (1) , D. R. Hamann , L. He , G. Jomard (8) , J. Laflamme Janssen , S. Le Roux (1) , A. Levitt (9) , A. Lherbier (1) , Franklin Liu , I. Lukacevic , A. Martin (2) , C. Martins (2) , M. J. T. Oliveira , S. Ponce (1) , Y. Pouillon , T. Rangel , G. M. Rignanese , A. H. Romero , B. Rousseau , O. Rubel (10) , A. A. Shukri , M. Stankovski , M. Torrent (2) , M. J. van Setten , M. J. Verstraete , D. Waroquiers , J. Wiktor , B. Xu (3) , A. Zhou

1 IMCN - Institut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences
2 DAM/DIF - DAM Île-de-France
3 Q MAT CESAM, Univ Liege, Theoret Mat Phys, Liège
4 SRMP - Service de recherches de métallurgie physique
5 LSIM - Laboratory of Atomistic Simulation
6 LM2C - Laboratoire de Modélisation Multi-échelles des Combustibles
7 UTADEO - Universidad de Bogota Jorge Tadeo Lozano
8 DEC - Département d'Etudes des Combustibles
9 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
10 McMaster University [Hamilton, Ontario]

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. (C) 2016 Elsevier B.V. All rights reserved.

Keywords: First-principles calculation; Density Functional Theory; Many-Body Perturbation Theory; Electronic-Structure Calculations; Mean-Field Theory; Space Gaussian Pseudopotentials; Van-Der-Waals Interactions; Ab-Initio Calculation; Temperature-Dependence; Molecular-Dynamics; Optical-Response

Domains: Physics [physics]

B. van Troeye, J. W. Zwanziger, Xavier Gonze, F. Jollet, F. Abreu Araujo, et al.. Recent developments in the ABINIT software package. Computer Physics Communications, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩. ⟨cea-01849847⟩