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arXiv · 1108.6287

Rationale for a new class of double-hybrid approximations in density-functional theory

Julien Toulouse·Kamal Sharkas·Eric Brémond·Carlo Adamo
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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 $ł$ and second-order Møller-Plesset (MP2) correlation weighted by $ł^3$. 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 $E_c[n_{1/ł}]$ by a linear function of $ł$, interpolating between MP2 at $ł=0$ and a density-functional approximation at $ł=1$. Numerical results obtained with the Perdew-Burke-Ernzerhof density functional confirms the relevance of this double-hybrid model.

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Julien Toulouse, Kamal Sharkas, Eric Brémond, Carlo Adamo. 2011-08-31. Rationale for a new class of double-hybrid approximations in density-functional theory. https://doi.org/10.1063/1.3640019

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