In January 2021, Dr. Yang-Hao Chan, a former member of C2SEPEM, started his research group at Institute of Atomic and Molecular Sciences, Academia Sinica. Congratulations!
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
Zhenglu Li receives 2021 APS Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics
Dr. Zhenglu Li receives 2021 APS Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics:
“For the development and highly-scalable implementation of novel first-principles GW perturbation theory methods to compute electron-phonon coupling with many-electron correlation effects included, and its applications to phonon-induced phenomena in oxide superconductors.“
For more information, please refer to the Award link: https://www.aps.org/programs/honors/prizes/prizerecipient.cfm?last_nm=Li&first_nm=Zhenglu&year=2021
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
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
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.
This work has been presented at the virtual SC20 meeting. The video presentation is available at: https://youtu.be/lMOg-oFVCWg