Rationale for a new class of double-hybrid approximations in density-functional theory
Abstract
We provide a rationale for a new class of double-hybrid approximations introduced by Br\'emond and Adamo [J. Chem. Phys. 135, 024106 (2011)] which combine an exchange-correlation density functional with Hartree-Fock exchange weighted by and second-order M{\o}ller-Plesset (MP2) correlation weighted by . 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 by a linear function of , interpolating between MP2 at and a density-functional approximation at . Numerical results obtained with the Perdew-Burke-Ernzerhof density functional confirms the relevance of this double-hybrid model.
Keywords
Cite
@article{arxiv.1108.6287,
title = {Rationale for a new class of double-hybrid approximations in density-functional theory},
author = {Julien Toulouse and Kamal Sharkas and Eric Brémond and Carlo Adamo},
journal= {arXiv preprint arXiv:1108.6287},
year = {2015}
}
Comments
4 pages, 2 figures, to appear in Journal of Chemical Physics