Alexander Willand, Yaroslav O. Kvashnin, Luigi Genovese, Álvaro Vázquez-Mayagoitia, Arpan Krishna Deb, Ali Sadeghi, Thierry Deutsch, Stefan Goedecker
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE) 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 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.
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http://arxiv.org/abs/1212.6011
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