English

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

Chemical Physics 2015-05-30 v1 Computational Physics

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 \l\l and second-order M{\o}ller-Plesset (MP2) correlation weighted by \l3\l^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 Ec[n1/\l]E_c[n_{1/\l}] by a linear function of \l\l, interpolating between MP2 at \l=0\l=0 and a density-functional approximation at \l=1\l=1. 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