期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4793260
关键词
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资金
- Swiss National Science Foundation (SNF)
- Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]
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. [http://dx.doi.org/10.1063/1.4793260]
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