Azizi, Maryam and Wilhelm, Jan and Golze, Dorothea and Delesma, Francisco A. and Panades-Barrueta, Ramon L. and Rinke, Patrick and Giantomassi, Matteo and Gonze, Xavier (2024) Validation of the GreenX library time-frequency component for efficient GW and RPA calculations. PHYSICAL REVIEW B, 109 (24): 245101. ISSN 2469-9950, 2469-9969
Full text not available from this repository.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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | RANDOM-PHASE-APPROXIMATION; DENSITY-FUNCTIONAL METHODS; POTENTIAL-ENERGY SURFACES; DIELECTRIC-CONSTANT; BASIS-SETS; ELECTRONIC-STRUCTURE; EXCHANGE; VALENCE; ATOMS; OPTIMIZATION; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Milena Grifoni Regensburg Center for UltrafastNanoscopy (RUN) |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 Oct 2025 09:34 |
| Last Modified: | 07 Oct 2025 09:34 |
| URI: | https://pred.uni-regensburg.de/id/eprint/64332 |
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