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Double-hybrid density-functional theory made rigorous
- Source :
- Journal of Chemical Physics 134, 6 (2011) 064113
- Publication Year :
- 2010
-
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.
- Subjects :
- Physics - Chemical Physics
Physics - Computational Physics
Subjects
Details
- Database :
- arXiv
- Journal :
- Journal of Chemical Physics 134, 6 (2011) 064113
- Publication Type :
- Report
- Accession number :
- edsarx.1012.5823
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1063/1.3544215