BerkeleyGW 2.1

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.

6th annual BerkeleyGW tutorial, 3-5 June 2019, and contributed talks, 6-7 June 2019

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).

BerkeleyGW 2.0

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

Welcome!

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!