Multicenter-type corrections to standard DFT exchange and correlation functionals

Ivano Tavernelli, I-Chun Lin, and Ursula Rothlisberger
Phys. Rev. B 79, 045106 – Published 9 January 2009

Abstract

We propose to express corrections to the standard approximations of the exchange-correlation functionals in the form of multiatom-centered functionals that can be related to the atoms-in-molecules theory of Bader and a multicenter density expansion. Unlike conventional functionals, the variables of these multicenter functionals are the positions and identities of the nuclei, which can unambiguously be determined from the topology of the electronic density. The proposed multicenter correction is used to provide a theoretical basis for the dispersion-corrected atom-centered potential (DCACP) approach used to improve van der Waals interactions in conventional density functional theory. Convergence to the correct long-range asymptotic behavior of the multicenter expansion for DCACPs is demonstrated in the test case of the H2 van der Waals dimer.

  • Figure
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  • Received 9 May 2008

DOI:https://doi.org/10.1103/PhysRevB.79.045106

©2009 American Physical Society

Authors & Affiliations

Ivano Tavernelli*, I-Chun Lin, and Ursula Rothlisberger

  • Laboratoire de Chimie et Biochimie Computationelle, Ecole Polytechnique Fédérale de Lausanne, Lausanne CH-1015, Switzerland

  • *ivano.tavernelli@epfl.ch
  • Present address: Department of Chemical System Engineering, School of Engineering, the University of Tokyo, Tokyo 113-8656, Japan.

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Issue

Vol. 79, Iss. 4 — 15 January 2009

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