BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures

2011/11/30 by Jack Deslippe, Georgy Samsonidze, David A. Strubbe +3 · 4 citations
Physics and Astronomy · #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/j.cpc.2011.12.006

published as Comput. Phys. Commun. 183, 1269 (2012)

arxiv created 2012/08/01 · arxiv updated 2015/12/25

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, 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.

Cited by

• Optical properties of Ag, Au, and Cu from first principles
• Phonon-Assisted Radiative Lifetimes and Exciton Dynamics from First Principles
• Electron correlation in semiconductors and insulators via symbolic regression
• First-principles upper bounds on dark matter-electron scattering rates from condensed matter sum rules
• Solvers for the Hermitian and the pseudo-Hermitian Bethe-Salpeter equation in the Yambo code: Implementation and Performance

Related

• pyGWBSE: A high throughput workflow package for GW-BSE calculations
• Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
• Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
• A simplified GW/BSE approach for charged and neutral excitation energies of large molecules and nanomaterials
• SternheimerGW: a program for calculating GW quasiparticle band structures and spectral functions without unoccupied states