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• W1998633323 abstract "Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and second-order Moller-Plesset (MP2) correlation with the Perdew-Burke-Ernzerhof (PBE) functional. This functional, denoted as PBE0-2, is shown to be accurate for a wide range of applications, when compared with other functionals and the ab initio MP2 method. The qualitative failures of conventional density functional approximations, such as self-interaction error and noncovalent interaction error, are significantly reduced by PBE0-2." @default.
• W1998633323 created "2016-06-24" @default.
• W1998633323 creator A5035863053 @default.
• W1998633323 creator A5054139623 @default.
• W1998633323 date "2012-06-01" @default.
• W1998633323 modified "2023-10-02" @default.
• W1998633323 title "Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional" @default.
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• W1998633323 doi "https://doi.org/10.1016/j.cplett.2012.04.045" @default.
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