BerkeleyGW

BerkeleyGW is a scientific software package for calculating excited-state properties of materials using many-body perturbation theory. Its GW method predicts quasiparticle excitations, while the GW-BSE method describes optical properties and correlated electron-hole excitations. The code supports three-dimensional, two-dimensional, one-dimensional, and molecular systems, including insulating, metallic, and semimetallic materials. Designed for large-scale computing, BerkeleyGW uses MPI, OpenMP, and SIMD parallelization and has been ported to GPUs. The project reports GPU speedups of up to 86 times over its CPU implementation and applications to systems containing thousands of atoms.

The package takes mean-field results, such as density functional theory wavefunctions and eigenvalues, as input, and provides wrappers for several DFT codes, including Abinit, Octopus, Quantum ESPRESSO, and SIESTA. Its three main components are Epsilon, which calculates dielectric properties; Sigma, which computes GW self-energy corrections; and BSE, which solves for electron-hole excitations. BerkeleyGW is supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials at Lawrence Berkeley National Laboratory.