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Linear-scaling self-consistent implementation of the van der Waals density functional

Andris Gulans, Martti J. Puska, and Risto M. Nieminen
Phys. Rev. B 79, 201105(R) – Published 13 May 2009

Abstract

An efficient linear-scaling approach to the van der Waals density functional in electronic-structure calculations is demonstrated. The nonlocal correlation potential needed in self-consistent calculations is derived in a practical form. This enables also an efficient determination of the Hellmann-Feynman forces on atoms. The numerical implementation employs adaptive quadrature grids in real space resulting in a fast and an accurate evaluation of the functional and the potential. The approach is incorporated in the atomic orbital code SIESTA. The application of the method to the S22 set of noncovalently bonded molecules and comparison with the quantum chemistry data reveal an overall agreement but show that different exchange functionals should be used for different types of bonds.

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  • Received 6 March 2009

DOI:https://doi.org/10.1103/PhysRevB.79.201105

©2009 American Physical Society

Authors & Affiliations

Andris Gulans, Martti J. Puska, and Risto M. Nieminen

  • Department of Applied Physics, COMP, Helsinki University of Technology, P.O. Box 1100, 02015 TKK, Finland

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Issue

Vol. 79, Iss. 20 — 15 May 2009

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