Journal
NEW JOURNAL OF PHYSICS
Volume 21, Issue -, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/aaf751
Keywords
density functional theory; test set; many-body perturbation theory; random-phase approximation
Categories
Funding
- 14th Recruitment Program of Young Professionals
- Royal Society of Chemistry
- UK HPC Materials Chemistry Consortium [EP/L000202]
- Chinese National Science Foundation [11574283]
- European Union's Horizon 2020 Research and Innovation Programme [676580]
- NOMAD Laboratory CoE, ERC: TEC1P [740233]
- EPSRC [EP/R029431/1] Funding Source: UKRI
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Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to advanced method development, high-throughput computations and data analyses. In this paper, we present a main-group test set for computational materials science and engineering (MSE), that provides accurate and easily accessible crystal properties for a hierarchy of exchange-correlation approximations, ranging from the well-established mean-field approximations to the state-of-the-art methods of many-body perturbation theory. We consider cohesive energy, lattice constant and bulk modulus of a set of materials that representatives for the first- and second-row elements and their binaries with cubic crystal structures and various bonding characters. A strong effort is made to achieve high numerical accuracy for cohesive properties as calculated using the local-density approximation (LDA), several generalized gradient approximations (GGAs), meta-GGAs and hybrids in all-electron resolution, and the second-order Moller-Plesset perturbation theory (MP2) and the random-phase approximation (RPA) both with frozen-core approximation based on all-electron Hartree-Fock, PBE and/or PBE0 references. This results in over 10 000 calculations, which record a comprehensive convergence test with respect to numerical parameters for a wide range of electronic-structure methods within the numerical atom-centered orbital framework. As an indispensable part of the MSE test set, a web site is established http://mse.fhi-berlin.mpg.de. This not only allows for easy access to all reference data but also provides user-friendly graphical tools for post-processing error analysis.
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