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

Our work “Accelerating large-scale excited-state GW calculations on leadership HPC systems” (authored by M. Del Ben, C. Yang, Z. Li, F. H. da Jornada, S. G. Louie, and J. Deslippe) has been selected as a finalist for the 2020 Gordon Bell Prize. In this work, the GPU-accelerated BerkeleyGW has been successfully running at full scale of the Summit machine at Oak Ridge Leadership Computing Facility, utilizing 27,648 GPUs, and reaching 105.9 petaFLOP/s in double precision, 52.7 of the machine peak. A silicon divacancy structure of over 2,700 atoms and over 10,000 electrons is solved with a time-to-solution of 10 minutes.

News releases:

https://cs.lbl.gov/news-media/news/2020/crdnersc-led-paper-a-gordon-bell-finalist-at-sc20/

https://www.olcf.ornl.gov/2020/11/10/four-teams-using-ornls-summit-supercomputer-named-finalists-in-2020-gordon-bell-prize/

This work has been presented at the virtual SC20 meeting. The video presentation is available at: https://youtu.be/lMOg-oFVCWg

UC Merced and C2SEPEM are jointly holding an online BerkeleyGW tutorial session during the Virtual Electronic Structure Workshop 2020. (The actual conference is postponed due to the COVID-19 pandemic.)

Link: https://physics.ucmerced.edu/electronic-structure-workshop

The online BerkeleyGW tutorial session is held on June 5, 2020, 9:00 AM – 12:00 PM PDT. The tutorial covers standard GW and GW-BSE calculations using the open-source BerkeleyGW package. Tutorial materials are available in the above link.

A new Python code, dbaAutomator, is now available to help BerkeleyGW users working on molecular crystals verify the convergence of the fine k-point grid and perform double-Bader analysis (DBA) of exciton character. A full account is provided in Journal of Physics: Condensed Matter, https://doi.org/10.1088/1361-648X/ab699e. Briefly, to check the fine grid convergence, dbaAutomator applies a criterion based on requiring that the exciton wave-function should be mostly contained in the central region of the super-cell.  To streamline the performance of DBA, the code determines the hole positions to sample, generates input files for BerkeleyGW calculations, and computes the degree of charge transfer character for the resulting exciton wave-functions. The dbaAutomator code is distributed under an open-source GPL license. The code and documentation can be downloaded from the URL: https://github.com/BLABABA/dbaAutomator.

We are releasing today a new version of BerkeleyGW. BerkeleyGW 2.1 is the first version based on a new and more modern coding infrastructure, with better support for new compilers and improved consistency checks. For the end users, the main noticeable features include increased performance and bug fixes for I/O operations involving the new HDF5 file format and for the subspace code. We also improved considerably the documentation of the code, with a new and expanded user manual.

Some highlights and features for the end user:

• New user manual for the code, which comes bundled with the code, and which is
  also available online: http://manual.berkeleygw.org
• New wrapper for the StochasticGW code.
• Bug fixes when writing HDF5 wavefunctions in parallel which could cause the code to hang (relevant to the ParaBands code)
• Improved error checking for operations involving HDF5 files.
• Improved support for compilers, including PGI and NAG.
• Improved performance and stability for building BerkeleyGW in parallel with new dependency system.
• Improved performance of HDF5 routines for the subspace code and for reading chimat.h5 files.

We are pleased to invite you to the 6th annual BerkeleyGW workshop, which will take place in Oakland, California on 3-5 June 2019. Registration is now open.

There will be an advanced track and the possibility of contributed presentations and posters from returning BerkeleyGW users. After the workshop, there will be a two-day scientific meeting on 6-7 June (details to be announced soon).

We are releasing today the next major version of BerkeleyGW.  BerkeleyGW 2.0 represents the culmination of nearly two years of development effort, and this release contains a number of important new features and capabilities including:

1. The initial release of ParaBands: a new tool for efficiently generating wave-function files including many empty orbitals required for BerkeleyGW calculations.

2. Full BSE calculations that do not employ the Tamm-Dancoff approximation.

3. Improved algorithms for k-point sampling in 2D, which include the newly proposed nonuniform neck subsampling (NNS) and the cluster sampling interpolation (CSI) algorithms.

4. Accelerated full-frequency GW calculations through the use of a low-rank subspace approximation for expressing the dielectric matrix. In fact, large-scale full-frequency GW calculations are now faster than calculations using plasmon-pole models!

5. Significant performance improvements throughout, but particularly in the calculation of the full-frequency dielectric matrix and evaluation of the full-frequency Sigma operator. Continued optimizations were made throughout the package for multi- and many-core architectures including Intel Xeon-Phi, which allows BerkeleyGW to scale half a million cores on Cori 2 for large-scale calculations!

6. Improved user and developer documentation, as well as a new quick reference guide (see the link on the top of the page).

We hope you enjoy this release, and let us know through the help forum if you encounter any problem!

– BerkeleyGW development team

We have a mailing list for users to request help building and using BerkeleyGW as well as a forum for developers. You may send an email to the list without joining or may request to join the list to participate in the community.

User Help Forum: https://groups.google.com/a/berkeleygw.org/forum/#!forum/help

Developer Mailing List: https://groups.google.com/a/berkeleygw.org/forum/#!forum/developers

Welcome to BerkeleyGW.org, the home of the Berkeley GW / Bethe-Salpeter equation computer package. See page on technical details and information on citation/acknowledgment, and our new documentation page! Presentations and examples from our 2018 tutorial are available here.

We haven’t moved the old forum to this new website. You can still access the previous forums (and ask/answer questions) at oldsite.berkeleygw.org. Sorry for the temporary inconvenience!