Recent developments in the ABINIT software package

Published: 01-08-2016| Version 1 | DOI: 10.17632/c99kt8mwj5.1
Contributors:
X. Gonze,
F. Jollet,
F. Abreu Araujo,
D. Adams,
B. Amadon,
T. Applencourt,
C. Audouze,
J.-M. Beuken,
J. Bieder,
A. Bokhanchuk,
E. Bousquet,
F. Bruneval,
D. Caliste,
M. Côté,
F. Dahm,
F. Da Pieve,
M. Delaveau,
M. Di Gennaro,
B. Dorado,
C. Espejo,
G. Geneste,
L. Genovese,
A. Gerossier,
M. Giantomassi,
Y. Gillet,
D.R. Hamann,
L. He,
G. Jomard,
J. Laflamme Janssen,
S. Le Roux,
A. Levitt,
A. Lherbier,
F. Liu,
I. Lukačević,
A. Martin,
C. Martins,
M.J.T. Oliveira,
S. Poncé,
Y. Pouillon,
T. Rangel,
G.-M. Rignanese,
A.H. Romero,
B. Rousseau,
O. Rubel,
A.A. Shukri,
M. Stankovski,
M. Torrent,
M.J. Van Setten,
B. Van Troeye,
M.J. Verstraete,
D. Waroquiers,
J. Wiktor,
B. Xu,
A. Zhou,
J.W. Zwanziger

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract 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 ... Title of program: ABINIT Catalogue Id: AEEU_v2_0 Nature of problem This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational life-times, and others. Versions of this program held in the CPC repository in Mendeley Data AEEU_v1_0; ABINIT; 10.1016/j.cpc.2009.07.007 AEEU_v2_0; ABINIT; 10.1016/j.cpc.2016.04.003

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