Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

Details Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

2012-02-12

arxiv.org/abs/1202.2574v2

Physics

Chemical Physics

accepted for publication in Chem. Phys. Lett., 5 pages, 5 figures, 1 table, supplementary material not included

Scientific paper

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.

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