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Implementation of divide-and-conquer method including Hartree-Fock exchange interaction

✍ Scribed by Tomoko Akama; Masato Kobayashi; Hiromi Nakai

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
480 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The divide‐and‐conquer (DC) method, which is one of the linear‐scaling methods avoiding explicit diagonalization of the Fock matrix, has been applied mainly to pure density functional theory (DFT) or semiempirical molecular orbital calculations so far. The present study applies the DC method to such calculations including the Hartree‐Fock (HF) exchange terms as the HF and hybrid HF/DFT. Reliability of the DC‐HF and DC‐hybrid HF/DFT is found to be strongly dependent on the cut‐off radius, which defines the localization region in the DC formalism. This dependence on the cut‐off radius is assessed from various points of view: that is, total energy, energy components, local energies, and density of states. Additionally, to accelerate the self‐consistent field convergence in DC calculations, a new convergence technique is proposed. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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