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BerkeleyGW is licensed under a free, open source, and permissive 3-clause modified BSD license included with the package. Users may modify and share the source as is consistent with the license.

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.

• [1] Mark S. Hybertsen and Steven G. Louie, “Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies,” Phys. Rev. B 34, 5390 (1986)

• [2] Michael Rohlfing and Steven G. Louie, “Electron-hole excitations and optical spectra from first principles,” Phys. Rev. B 62, 4927 (2000)

• [3] 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 [1] and [3] should be cited when discussing quasiparticle properties such as GW band structures, and papers [2] and [3] should be cited when discussing optical properties with excitonic effects.

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Latest release

BerkeleyGW 4.0: BerkeleyGW-4.0.tar.gz – License – March 2024 Direct download link

BerkeleyGW-4.0 Release Notes

• Full GPU acceleration for the entire GW and GW-BSE workflow using portable programming models, supporting NVIDIA, AMD, and Intel GPUs. 
• Stochastic pseudoband methods and tools to accelerate convergence with respect to empty states. Efficient implementation in the parabands code. 
• Portable GPU implementation of the epsilon full-frequency static subspace approximation, including the capability to evaluate the RPA correlation energy. 
• New implementation in the epsilon code to overcome the cubic scaling memory bottleneck (NV-block algorithm). 
• Implementation of the partial occupations for efficient treatment of metallic systems. 
• Patched sampling method to accelerate the convergence of exciton binding energies and wavefunctions with respect to k-point sampling. 
• Capability to include external screening (such as those from a substrate or liquid environment) to that of the intrinsic material electronic one calculated by BerkeleyGW. 
• Interface to the PRIMME library including GPU offload of the BSE’s matvec driver for efficient iterative diagonalization. 
• New tools, such as interfacing to the Wannier90 code, analyzing circularly polarized optical properties, exciton-phonon coupling, and performing wavefunction self-consistent calculations. 
• Improved documentation (http://manual.berkeleygw.org/4.0/) and testing for new and existing features, as well as expanded set of examples (https://github.com/BerkeleyGW/BerkeleyGW-examples).