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

TL;DR

BerkeleyGW is a high-performance computational package that enables accurate calculation of quasiparticle and optical properties of diverse materials using many-body perturbation theory, scalable to large supercomputers.

Contribution

It introduces a massively parallel implementation of GW and Bethe-Salpeter methods integrated with various DFT codes for broad material applications.

Findings

Scales to tens of thousands of CPUs

Applicable to systems with hundreds of atoms

Provides accurate quasiparticle and optical property calculations

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.