Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 205, Issue -, Pages 106-131Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2016.04.003
Keywords
First-principles calculation; Electronic structure; Density Functional Theory; Many-Body Perturbation Theory
Funding
- FRS-FNRS (Belgium)
- PDR [AIXPHO T.0238.13]
- FRFC [2.4.589.09.F]
- Communaute francaise de Belgique [ARC 14/19-057, ARC 10/15-03, 15/19-09]
- French National Research Agency [ANR- 2010-BLANC-0425, ANR-2010-COSI-005-01]
- CEA transversal program Nanoscience [4.5.3-LARGE-DMQ]
- french HPC agency GENCI [x2012096871]
- Fonds de la Recherche Scientifique de Belgique (FRS-FNRS)
- Walloon Region [1117545]
- National Science Foundation of China [9133202, 11501544, 11171232]
- Funds for Creative Research Groups of China [11321061]
- National Basic Research Program of China [2011CB309703]
- Natural Sciences and Engineering Research Council of Canada
- Fonds de Recherche du Quebec - Nature et Technologies
- Regroupement Quebecois sur les Materiaux de Pointe
- Photovoltaic Innovation Network
- FRS-FNRS [2014/V 6/5/010-IB]
- NSERC (Natural Sciences and Engineering Research Council of Canada)
- European Research Council [ERC-2010-AdG-267374]
- Grupos Consolidados [IT578-13]
- AFOSR [FA2386-15-1-0006 AOARD 144088]
- H2020-NMP-2014 project MOSTOPHOS [GA SEP-210187476]
- COST Action [MP1306]
- Division de Investigacion, Creacion e Innovacion, UTadeo
- [FIS2013-46159-C3-1-P]
Ask authors/readers for more resources
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.
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