QUANTUM ESPRESSO implementation of the RPA-based functional

IF 7.2 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-03-26 DOI:10.1016/j.cpc.2025.109594

Angel Rosado, Mario Benites, Efstratios Manousakis

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引用次数: 0

Abstract

We detail our implementation of the random-phase-approximation based functional (RPAF) derived in Ref. [1] for the QUANTUM ESPRESSO (QE) package. We also make available in the Computer Physics Communications library the source files which are required in order to apply this functional within QE. We also provide the corresponding RPAF projector augmented wave (PAW) and ultrasoft 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.

Program summary

Program Title: Implementation of RPAF functional in QUANTUM ESPRESSO

CPC Library link to program files: https://doi.org/10.17632/y96kpb2dpd.1

Developer's repository link: https://data.mendeley.com/datasets/bg45fjkz2t

Licensing provisions: GPLv3

Programming language: Fortran 90

Nature of problem: To make the RPAF available to be used in DFT calculations.

Solution method: Implementation of RPAF in QUANTUM ESPRESSO.

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.