Literature DB >> 21932868

Communication: rationale for a new class of double-hybrid approximations in density-functional theory.

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.
© 2011 American Institute of Physics

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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


  9 in total

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3.  Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection.

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6.  A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States.

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Authors:  Dávid Mester; Mihály Kállay
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8.  Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms.

Authors:  Subrata Jana; Szymon Śmiga; Lucian A Constantin; Prasanjit Samal
Journal:  J Chem Theory Comput       Date:  2020-11-18       Impact factor: 6.006

9.  Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4.

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  9 in total

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