4.7 Article

Recent developments in the ABINIT software package

Journal

COMPUTER PHYSICS COMMUNICATIONS
Volume 205, Issue -, Pages 106-131

Publisher

ELSEVIER
DOI: 10.1016/j.cpc.2016.04.003

Keywords

First-principles calculation; Electronic structure; Density Functional Theory; Many-Body Perturbation Theory

Funding

  1. FRS-FNRS (Belgium)
  2. PDR [AIXPHO T.0238.13]
  3. FRFC [2.4.589.09.F]
  4. Communaute francaise de Belgique [ARC 14/19-057, ARC 10/15-03, 15/19-09]
  5. French National Research Agency [ANR- 2010-BLANC-0425, ANR-2010-COSI-005-01]
  6. CEA transversal program Nanoscience [4.5.3-LARGE-DMQ]
  7. french HPC agency GENCI [x2012096871]
  8. Fonds de la Recherche Scientifique de Belgique (FRS-FNRS)
  9. Walloon Region [1117545]
  10. National Science Foundation of China [9133202, 11501544, 11171232]
  11. Funds for Creative Research Groups of China [11321061]
  12. National Basic Research Program of China [2011CB309703]
  13. Natural Sciences and Engineering Research Council of Canada
  14. Fonds de Recherche du Quebec - Nature et Technologies
  15. Regroupement Quebecois sur les Materiaux de Pointe
  16. Photovoltaic Innovation Network
  17. FRS-FNRS [2014/V 6/5/010-IB]
  18. NSERC (Natural Sciences and Engineering Research Council of Canada)
  19. European Research Council [ERC-2010-AdG-267374]
  20. Grupos Consolidados [IT578-13]
  21. AFOSR [FA2386-15-1-0006 AOARD 144088]
  22. H2020-NMP-2014 project MOSTOPHOS [GA SEP-210187476]
  23. COST Action [MP1306]
  24. Division de Investigacion, Creacion e Innovacion, UTadeo
  25. [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.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.7
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available