Hybertsen-Louie ab initio GW paper is selected as one of its Milestone collection of papers by Physical Review B in celebration of its 50th anniversary

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The paper Phys. Rev. B 34, 5390 (1986) by Mark S. Hybertsen and Steven G. Louie on ab initio GW approach has been selected by Physical Review B as one of its Milestone collection of papers in celebration of its 50th anniversary. Congratulations!

Physical Review B is celebrating its 50th anniversary in 2020. The journal has excelled in front-edge coverage of condensed matter and materials physics research. As part of the celebration, in 2020 the editors are presenting a Milestone collection of papers that have made lasting contributions to condensed matter physics. The Hybertsen-Louie paper is selected for:

“The present PRB Milestone gives a full exposition of the methodology for an original first-principles approach to electronic excitation energies, incorporating the GW approximation directly into solid-state electronic structure theory and demonstrating its advantages for semiconductors and insulators.

Since 1986, the GW approximation has been successfully implemented for the computation of electronic excitation energies in a broad array of materials, including bulk solids, surfaces, and nanostructures such as carbon nanotubes. Many-body perturbation theory has become a mainstream approach in the electronic structure community. The large-scale efforts that have been invested into the development, improvement, and implementation of the GW method have transformed it into the state-of-the-art approach for the accurate description of excitations in weakly correlated molecular systems and solids.”

For more information, please refer to the announcement website: https://journals.aps.org/prb/50th

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: https://youtu.be/lMOg-oFVCWg

Prof. Steven G. Louie receives the 2020 Benjamin Lee Professorship Award of the Asian-Pacific Center for Theoretical Physics (APCTP)

Prof. Steven G. Louie receives the 2020 Benjamin Lee Professorship Award of the Asian-Pacific Center for Theoretical Physics (APCTP). Congratulations!

Benjamin Lee distinguished professorship is created in honor of Korea’s foremost theoretical physicist, late Benjamin Lee, who had a distinguished career in particle physics theory. The Visiting Professorship is intended to invite a theoretical physicist of international prominence to stay at the APCTP and Korea, and provide opportunities for the domestic scientists and graduate students to interact with a world-caliber theoretical physicist in their fields of study. (Prof. Louie’s visit is delayed due to COVID-19 pandemic.)

For more information, please refer to the Benjamin Lee Distinguished Professorship Award website: https://www.apctp.org/sub02/index84.php?mcode=84

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