BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

Published: 1 June 2012| Version 1 | DOI: 10.17632/dzk6frrs69.1
Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, Steven G. Louie


Abstract BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe–Salpeter equation methodology. It can be used in conjunction with many density-functional theory codes for ground-state properties, including PARATEC, PARSEC, Quantum ESPRESSO, SIESTA, and Octopus. The package can be used to compute the electronic and optical properties of a wide variety of material syste... Title of program: BerkeleyGW Catalogue Id: AELG_v1_0 Nature of problem The excited state properties of materials involve the addition or subtraction of electrons as well as the optical excitations of electron-hole pairs. The excited particles interact strongly with other electrons in a material system. This interaction affects the electronic energies, wavefunctions and lifetimes. It is well known that ground-state theories, such as standard methods based on density-functional theory, fail to correctly capture this physics. Versions of this program held in the CPC repository in Mendeley Data AELG_v1_0; BerkeleyGW; 10.1016/j.cpc.2011.12.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Optics, Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics