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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

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.

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Zhang_2019_New_J._Phys._21_013025.pdf (Verlagsversion), 2MB
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Zhang_2019_New_J._Phys._21_013025.pdf
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2019
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 Urheber:
Zhang, Igor Ying1, 2, 3, Autor           
Logsdail, Andrew J.4, Autor
Ren, Xinguo5, Autor
Levchenko, Sergey V.1, Autor           
Ghiringhelli, Luca M.1, Autor           
Scheffler, Matthias1, 6, 7, Autor           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Department of Chemistry, Fudan University, Shanghai 200433, China, ou_persistent22              
3MOE Key Laboratory of Computational Physical Science, Fudan University, Shanghai 200433, China, ou_persistent22              
4Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, UK, ou_persistent22              
5CAS Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei 230026, china, ou_persistent22              
6Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, 143026 Moscow, Russia, ou_persistent22              
7National University of Science and Technology "MISIS", 119049 Moscow, Russia, ou_persistent22              

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 Zusammenfassung: 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.

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Sprache(n): eng - English
 Datum: 2018-11-232019-01-25
 Publikationsstatus: Online veröffentlicht
 Seiten: 21
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1088/1367-2630/aaf751
 Art des Abschluß: -

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Projektinformation

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Projektname : NoMaD - The Novel Materials Discovery Laboratory
Grant ID : 676580
Förderprogramm : Horizon 2020 (H2020)
Förderorganisation : European Commission (EC)

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Titel: New Journal of Physics
  Kurztitel : New J. Phys.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Bristol : IOP Publishing
Seiten: 21 Band / Heft: 21 (1) Artikelnummer: 013025 Start- / Endseite: - Identifikator: ISSN: 1367-2630
CoNE: https://pure.mpg.de/cone/journals/resource/954926913666