Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 28, Issue 12, Pages 2003-2012Publisher
WILEY
DOI: 10.1002/jcc.20707
Keywords
divide-and-conquer method; Hartree-Fock exchange; linear-scaling method; local energy; density of states
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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 oil 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. (c) 2007 Wiley, Periodicals, Inc.
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