Physics – Condensed Matter – Materials Science
Scientific paper
2011-11-18
Physics
Condensed Matter
Materials Science
Scientific paper
10.1016/j.bbr.2011.03.031
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, OCTOPUS and SIESTA. The package can be used to compute the electronic and optical properties of a wide variety of material systems from bulk semiconductors and metals to nanostructured materials and molecules. The package scales to 10,000's of CPUs and can be used to study systems containing up to 100's of atoms.
Cohen Marvin L.
Deslippe Jack
Jain Manish
Louie Steven G.
Samsonidze Georgy
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