Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

Willand, Alex and Kvashnin, Yaroslav O. and Genovese, Luigi and Vázquez-Mayagoitia, Álvaro and Deb, Arpan Krishna and Sadeghi, Ali and Deutsch, Thierry and Goedecker, Stefan. (2013) Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations. Journal of Chemical Physics, 138 (10). p. 104109.

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Official URL: https://edoc.unibas.ch/73842/

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By adding a nonlinear core correction to the well established dual space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew-Burke-Ernzerhof [J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)] functional and demonstrate that they exhibit excellent accuracy. Our benchmarks for the G2-1 test set show average atomization energy errors of only half a kcal/mol. The pseudopotentials also remain highly reliable for high pressure phases of crystalline solids. When supplemented by empirical dispersion corrections [S. Grimme, J. Comput. Chem. 27, 1787 (2006); S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010)] the average error in the interaction energy between molecules is also about half a kcal/mol. The accuracy that can be obtained by these pseudopotentials in combination with a systematic basis set is well superior to the accuracy that can be obtained by commonly used medium size Gaussian basis sets in all-electron calculations. (C) 2013 American Institute of Physics.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Apr 2020 07:58
Deposited On:22 Apr 2020 07:58

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