Validation of the GreenX library time-frequency component for efficient GW and RPA calculations

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Maryam Azizi - , Université catholique de Louvain (Author)
  • Jan Wilhelm - , University of Regensburg (Author)
  • Dorothea Golze - , Chair of Theoretical Chemistry (Author)
  • Francisco A. Delesma - , Chair of Theoretical Chemistry, Aalto University (Author)
  • Ramón L. Panadés-Barrueta - , Chair of Theoretical Chemistry (Author)
  • Patrick Rinke - , Aalto University (Author)
  • Matteo Giantomassi - , Université catholique de Louvain (Author)
  • Xavier Gonze - , Université catholique de Louvain (Author)

Abstract

Electronic structure calculations based on many-body perturbation theory [e.g., GW or the random-phase approximation (RPA)] require function evaluations in the complex time and frequency domain, for example, inhomogeneous Fourier transforms or analytic continuation from the imaginary axis to the real axis. For inhomogeneous Fourier transforms, the time-frequency component of the GreenX library provides time-frequency grids that can be utilized in low-scaling RPA and GW implementations. In addition, the adoption of the compact frequency grids provided by our library also reduces the computational overhead in RPA implementations with conventional scaling. In this paper, we present low-scaling GW and conventional RPA benchmark calculations using the GreenX grids with different codes (FHI-aims, CP2K, and ABINIT) for molecules, two-dimensional materials and solids. Very small integration errors are observed when using 30 time-frequency points for our test cases, namely <10-8 eV/electron for the RPA correlation energies, and ≤10 meV for the GW quasiparticle energies.

Details

Original languageEnglish
Article number245101
JournalPhysical Review B
Volume109
Issue number24
Publication statusPublished - 15 Jun 2024
Peer-reviewedYes