Implementation of divide-and-conquer method including Hartree-Fock exchange interaction
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction
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DOI：
10.1002/jcc.20707
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发表时间：
2007-09-01
影响因子：
3
通讯作者：
Nakai, Hiromi
中科院分区：
文献类型：
--
作者：
Akama, Tomoko;Kobayashi, Masato;Nakai, Hiromi
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.
