QUANTUM ESPRESSO implementation of the RPA-based functional

TL;DR

This paper presents the implementation of the RPA-based functional in the QUANTUM ESPRESSO package, providing source code, pseudopotentials, and benchmarking results showing improved performance over other functionals.

Contribution

The authors implement the RPAF functional in QUANTUM ESPRESSO, including source files, pseudopotentials, and benchmarking, which was not previously available.

Findings

RPAF outperforms other popular functionals in benchmark tests.

Implementation includes source code and pseudopotentials for most elements.

Benchmark results show improved accuracy in lattice constants and bulk moduli.

Abstract

We detail our implementation of the random-phase-approximation based functional (RPAF) derived in our previous publication [Phys. Rev. B 110, 195151 (2024)] for the QUANTUM ESPRESSO (QE) package. We also make available the source files required in order to apply this functional within QE. We also provide the corresponding RPAF projector augmented wave (PAW) and ultrasolf pseudopotentials for most elements. Lastly, we benchmark the performance of the RPAF by calculating the equilibrium lattice constant and bulk modulus of a set of the same 60 crystals used by other authors to benchmark other functionals for both PAW and ultrasoft pseudopotentials. We find that the RPAF performs better overall as compared to the other most popular functionals.