title: Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations.
abstract: 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.
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: Alex
authors.initials: A
authors.lastname: Willand
authors.forename: Yaroslav O
authors.initials: YO
authors.lastname: Kvashnin
authors.forename: Luigi
authors.initials: L
authors.lastname: Genovese
authors.forename: Álvaro
authors.initials: Á
authors.lastname: Vázquez-Mayagoitia
authors.forename: Arpan Krishna
authors.initials: AK
authors.lastname: Deb
authors.forename: Ali
authors.initials: A
authors.lastname: Sadeghi
authors.forename: Thierry
authors.initials: T
authors.lastname: Deutsch
authors.forename: Stefan
authors.initials: S
authors.lastname: Goedecker