GPU Acceleration of BerkeleyGW has been selected as a finalist for the 2020 Gordon Bell Prize

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:

This work has been presented at the virtual SC20 meeting. The video presentation is available at:

2019 C2SEPEM Scientific Advisory Board Meeting November 15 – 16

The Center for Computational Study of Excited-State Phenomena in Energy Materials (C2SEPEM) held the Scientific Advisory Board (SAB) meeting on November 15 – 16 at Molecular Foundry at LBNL. The following world-renowned scientists have committed to serving on our SAB:

  • Prof. Roberto Car (Princeton)
  • Prof. Giulia Galli (Univ. of Chicago)
  • Prof. Tony Heinz (Stanford)
  • Dr. Mark Hybertsen (Brookhaven Lab)
  • Prof. Angel Rubio (Director, Max Planck Institute, Hamburg)
  • Prof. Lin Lin (UC Berkeley)

The meeting agenda is provided below:

Scientific Advisory Board Meeting

Lawrence Berkeley National Laboratory

Building 67, Room 3111, 1 Cyclotron Road, Berkeley, CA 94720

Friday–Saturday, November 15–16, 2019


Friday Morning Schedule

7:45 AM                     Shuttle Pickup at Hotel Shattuck Plaza, Downtown Berkeley

8:00 – 8:30 AM          Registration, Discussion and Breakfast

8:30 – 9:15 AM          Talk 1: Overview: Steven Louie (35+10 mins) – Overview of C2SEPEM: Vision, Strategy and Progress

9:15 – 9:45 AM          Talk 2: Felipe da Jornada (25+5 mins) – New Ab Initio Formalisms for Excited-State Phenomena

9:45 – 10:15 AM        Talk 3: Diana Qiu (25+5 mins) – Validation and Applications of Excited-State Codes for Energy Materials

10:15 – 10:45 AM      Break

10:45 – 11:15 AM      Talk 4: Eran Rabani (25+5 mins) – Stochastic Methods for Ground and Excited States

11:15 – 11:45 AM      Talk 5: Mauro del Ben (25+5 mins) – Algorithms and Codes for HPC: Towards Exascale Computing

11:45 AM – 1:00 PM  Lunch and Discussions

Friday Afternoon Schedule

1:00 –1:30 PM            Talk 6:  Chao Yang (25+5 mins) – Applied Mathematics and Numerical Methods Development in C2SEPEM

1:30 – 2:00 PM           Talk 7: Feng Wang (25+5 mins) – Probing Berry Curvature by Intra-Exciton Optical Stark Effect

2:00 – 2:30 PM           Talk 8: Summary: Steven Louie (25+5 mins) – Future Directions for C2SEPEM

Short Scientific Highlight Talks

2:30 – 2:45 PM           Highlight 1: Yang-Hao Chan (12+3 mins) –Excitonic Effects in Optical-Field-Driven Quasi-2D Materials from Time-Dependent GW Approach

2:45 – 3:00 PM           Highlight 2: Weiwei Gao (12+3 mins) – Accelerating Time-Dependent Density Functional Theory and GW Calculations Using Interpolative Separable Density Fitting

3:00 – 3:15 PM           Highlight 3: Marina Filip (12+3 mins) – Dynamically Screened Excitons in Heteropolar Lead-Halide Perovskites

3:15 – 3:45 PM           Break

3:45 – 4:00 PM           Highlight 4: Zhenglu Li (12+3 mins) – Linear-Response GW Perturbation Theory: Method and Electron-Phonon Coupling in Oxide Superconductors

4:00 – 4:15 PM           Highlight 5: Jonah Haber (12+3 mins) – Phonon-Limited Exciton Coherence Times and Diffusion in Crystalline Tetracene

4:15 – 4:30 PM           Highlight 6: Wenjie Dou (12+3 mins) – Stochastic Resolution of Identity to Imaginary and Real-Time Second-Order Green’s Function: Ground-State and Quasi-Particle Properties

4:30 – 4:45 PM           Highlight 7: Wenfei Li (12+3 mins) – Application of Linear-Scaling Stochastic-GW Method to Bilayer Heterojunctions of Transition-Metal Dichalcogenides

4:45 – 5:00 PM           Highlight 8: Chenchen Song (12+3 mins) – Stochastic Time-Domain Formulation of Bethe-Salpeter Equation

5:00 – 5:15 PM           Highlight 9: Zili Fan (12+3 mins) – Fractured Stochastic Exchange Operator in Density Functional Theory

5:15 – 5:30 PM           Highlight 10: Yashpal Singh (12+3 mins) – Diagonal and Low-Rank Approximation in GW Calculation

5:30 – 6:00 PM           SAB Closed Session

6:15 PM                     Shuttle to Great China Restaurant

6:30 PM                     Dinner – Great China Restaurant (corner of Bancroft and Oxford)

Saturday Schedule

7:45 AM                     Shuttle Pickup at Hotel Shattuck Plaza, Downtown Berkeley

8:00 – 8:30 AM          Breakfast and Discussions

8:30 – 9:00 AM          Round Table Discussion with Young Researchers and SAB

9:00 – 10:30 AM        SAB Executive Session and Preparation of Report (Closed Session)

10:30 – 11:00 AM      SAB and Management Team Meeting

In Parallel           

9:00 – 11:00 AM        Postdocs/Students Interactions and Discussions

11:00 – 12:00 PM       Lunch and Discussions

12:00 PM                    Adjournment of SAB

Release of 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:
  • 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.

– BerkeleyGW development team