首页 | 本学科首页   官方微博 | 高级检索  
     


Communication: rationale for a new class of double-hybrid approximations in density-functional theory
Authors:Toulouse Julien  Sharkas Kamal  Brémond Eric  Adamo Carlo
Affiliation:Laboratoire de Chimie The?orique, Universite? Pierre et Marie Curie and CNRS, 75005 Paris, France. julien.toulouse@upmc.fr
Abstract:We provide a rationale for a new class of double-hybrid approximations introduced by Bre?mond 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 M?ller-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.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号