BerkeleyGW is a many-body perturbation theory code for excited states, using the GW method and the GW plus Bethe-Salpeter equation (GW-BSE) method to solve respectively for quasiparticle excitations and optical properties of materials. BerkeleyGW is:
- Suitable for 3D, 2D, 1D, and molecular systems;
- Applicable to insulating, metallic, and semi-metallic systems;
- Massively parallelized with MPI, OpenMP, SIMD;
- Recently ported to GPUs, reaching 86x speedup compared to the CPU implementation.
The latest BerkeleyGW can be applied to study multi-thousand-atom systems. A recent calculation of GW quasiparticle excitation energies of divacancies in Si and SiC adopts a supercell contains > 2700 atoms (> 10,000 electrons), reaching 105.9 double-precision PetaFLOP/s, 52.7% of the peak performance, running at full-scale of Summit at OLCF with 27,648 GPUs.
The BerkeleyGW package takes mean-field solutions (for example, DFT wavefunctions and eigenvalues) as input for the many-body perturbation theory calculations. BerkeleyGW currently is interfaced with the following DFT codes with efficient built-in wrappers:
The package consists of the three main component codes:
- Epsilon computes the irreducible polarizability in the Random Phase Approximation and uses it to generate the dielectric matrix and its inverse.
- Sigma computes the self-energy corrections to the DFT eigenenergies using the GW approximation of Hedin and Lundqvist, applying the first-principles methodology of Hybertsen and Louie within the generalized plasmon-pole model for the frequency-dependent dielectric matrix.
- BSE solves the Bethe-Salpeter equation for correlated electron-hole excitations.
As a condition for using BerkeleyGW, you are asked to cite the following papers and acknowledge the use of the BerkeleyGW package in your publications.
-  Mark S. Hybertsen and Steven G. Louie, “Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies,” Phys. Rev. B 34, 5390 (1986)
-  Michael Rohlfing and Steven G. Louie, “Electron-hole excitations and optical spectra from first principles,” Phys. Rev. B 62, 4927 (2000)
-  Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, and Steven G. Louie, “BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures,” Comput. Phys. Commun. 183, 1269 (2012) (http://arxiv.org/abs/1111.4429)
Papers  and  should be cited when discussing quasiparticle properties such as GW band structures, and papers  and  should be cited when discussing optical properties with excitonic effects.