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Journal Articles The Journal of Chemical Physics Year : 2011

Double-hybrid density-functional theory made rigorous

Abstract

We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid approximations contain only one empirical parameter and use a density-scaled correlation energy functional. Neglecting density scaling leads to a one-parameter version of the standard double-hybrid approximations. We assess the performance of these double-hybrid schemes on representative test sets of atomization energies and reaction barrier heights, and we compare to other hybrid approximations, including range-separated hybrids. Our best one-parameter double-hybrid approximation, called 1DH-BLYP, roughly reproduces the two parameters of the standard B2-PLYP or B2GP-PLYP double-hybrid approximations, which shows that these methods are not only empirically close to an optimum for general chemical applications but are also theoretically supported.
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Dates and versions

hal-00550562 , version 1 (28-12-2010)
hal-00550562 , version 2 (18-02-2011)

Identifiers

Cite

Kamal Sharkas, Julien Toulouse, Andreas Savin. Double-hybrid density-functional theory made rigorous. The Journal of Chemical Physics, 2011, 134 (6), pp.064113. ⟨10.1063/1.3544215⟩. ⟨hal-00550562v2⟩
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