TY - JOUR
T1 - Implementation of divide-and-conquer method including hartree-fock exchange interaction
AU - Akama, Tomoko
AU - Kobayashi, Masato
AU - Nakai, Hiromi
PY - 2007/9
Y1 - 2007/9
N2 - 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.
AB - 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.
KW - Density of states
KW - Divide-and-conquer method
KW - Hartree-Fock exchange
KW - Linear-scaling method
KW - Local energy
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U2 - 10.1002/jcc.20707
DO - 10.1002/jcc.20707
M3 - Article
C2 - 17455367
AN - SCOPUS:34547378610
VL - 28
SP - 2003
EP - 2012
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 12
ER -