Your browser doesn't support javascript.
loading
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations.
Willand, Alex; Kvashnin, Yaroslav O; Genovese, Luigi; Vázquez-Mayagoitia, Álvaro; Deb, Arpan Krishna; Sadeghi, Ali; Deutsch, Thierry; Goedecker, Stefan.
Afiliação
  • Willand A; Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
J Chem Phys ; 138(10): 104109, 2013 Mar 14.
Article em En | MEDLINE | ID: mdl-23514467
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.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2013 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2013 Tipo de documento: Article