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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

MPS-Authors
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Zhang,  Igor Ying
Theory, Fritz Haber Institute, Max Planck Society;
Department of Chemistry, Fudan University;
MOE Key Laboratory of Computational Physical Science, Fudan University;

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Levchenko,  Sergey V.
Theory, Fritz Haber Institute, Max Planck Society;

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Ghiringhelli,  Luca M.
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;
Skolkovo Institute of Science and Technology, Skolkovo Innovation Center;
National University of Science and Technology "MISIS";

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Zhang_2019_New_J._Phys._21_013025.pdf
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Citation

Zhang, I. Y., Logsdail, A. J., Ren, X., Levchenko, S. V., Ghiringhelli, L. M., & Scheffler, M. (2019). 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. New Journal of Physics, 21(1): 013025. doi:10.1088/1367-2630/aaf751.


Cite as: http://hdl.handle.net/21.11116/0000-0002-A62C-2
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 Møller-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.