| Literature DB >> 21932868 |
Julien Toulouse1, Kamal Sharkas, Eric Brémond, Carlo Adamo.
Abstract
We provide a rationale for a new class of double-hybrid approximations introduced by Brémond and Adamo [J. Chem. Phys. 135, 024106 (2011)] which combine an exchange-correlation density functional with Hartree-Fock exchange weighted by λ and second-order Møller-Plesset (MP2) correlation weighted by λ(3). We show that this double-hybrid model can be understood in the context of the density-scaled double-hybrid model proposed by Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)], as approximating the density-scaled correlation functional E(c)[n(1/λ)] by a linear function of λ, interpolating between MP2 at λ = 0 and a density-functional approximation at λ = 1. Numerical results obtained with the Perdew-Burke-Ernzerhof density functional confirms the relevance of this double-hybrid model.Entities:
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Year: 2011 PMID: 21932868 DOI: 10.1063/1.3640019
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488