Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations

Abstract

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.