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Communication: Rationale for a new class of double-hybrid approximations in density-functional theory
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/content/aip/journal/jcp/135/10/10.1063/1.3640019
2011-09-08
2014-11-23

Abstract

We provide a rationale for a new class of double-hybrid approximations introduced by Brémond and Adamo [J. Chem. Phys.135, 024106 (2011)]10.1063/1.3604569 which combine an exchange-correlation density functional with Hartree-Fock exchange weighted by λ and second-order Møller-Plesset (MP2) correlation weighted by λ3. 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)]10.1063/1.3544215, 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.

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Scitation: Communication: Rationale for a new class of double-hybrid approximations in density-functional theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/10/10.1063/1.3640019
10.1063/1.3640019
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