BerkeleyGW software package version 3.0 release

We are happy to announce the release of the 3.0 version of the BerkeleyGW software package 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 a general code based on quantum many-body perturbation theory that is applicable to a large variety of materials from bulk crystals to molecules and 2D/1D materials, and is applicable to insulating, metallic, and semi-metallic systems.

The source code is freely available at: https://berkeleygw.org/download/.

Below are some highlights of the new features in the 3.0 release.

BerkeleyGW-3.0 Release Notes

  • Full, two-component spinor wavefunctions support — enabling investigation of strong spin-orbit coupling (SOC) effects in GW and GW-BSE studies;
  • Exciton states with finite center-of-mass momentum Q, i.e., the exciton band structure;
  • Broader support for DFT starting points of different exchange-correlation functionals, including: LDA, GGA, hybrid, meta-GGA, DFT+U, etc.;
  • New support for GPU acceleration, in addition to the standard many-core CPU implementation;
  • Improved support to the latest Quantum Espresso (v6.x), in addition to existing support to other DFT codes (e.g., ABINIT, Octopus, PARATEC, PARSEC, RMGDFT, SIESTA, TBPW, …);
  • I/O performance improvements;
  • New tools for wavefunction self-consistent GW calculations;
  • Improved performance, tools and documentation for new and existing features;
  • Additional examples on public repository: https://github.com/BerkeleyGW/BerkeleyGW-examples;
  • Several bug fixes and improved compilers/libraries support.

– The BerkeleyGW Development Team

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