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

Maryam Azizi; Jan Wilhelm; Dorothea Golze; Francisco A. Delesma; Ramón L. Panadés-Barrueta; Patrick Rinke; Matteo Giantomassi; Xavier Gonze

arXiv · 2403.06709

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

Maryam Azizi·Jan Wilhelm·Dorothea Golze·Francisco A. Delesma·Ramón L. Panadés-Barrueta·Patrick Rinke·Matteo Giantomassi·Xavier Gonze

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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 work, 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.

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Maryam Azizi, Jan Wilhelm, Dorothea Golze, Francisco A. Delesma, Ramón L. Panadés-Barrueta, Patrick Rinke, Matteo Giantomassi, Xavier Gonze. 2024-03-11. Validation of the GreenX library time-frequency component for efficient GW and RPA calculations. https://arxiv.org/abs/2403.06709

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