TY - JOUR
T1 - Divide-and-conquer self-consistent field calculation for open-shell systems
T2 - Implementation and application
AU - Kobayashi, Masato
AU - Yoshikawa, Takeshi
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by Grants-in-Aid for Challenging Exploratory Research ‘ KAKENHI 22655008 ’ and for Young Scientists (B) ‘ KAKENHI 22750016 ’ from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan ; by the Nanoscience Program in the Next Generation Super Computing Project of the MEXT; by the Global Center Of Excellence (COE) ‘Practical Chemical Wisdom’ from the MEXT; and by a project research grant for ‘Practical in-silico chemistry for material design’ from the Research Institute for Science and Engineering (RISE), Waseda University .
PY - 2010/11/10
Y1 - 2010/11/10
N2 - In this Letter, the divide-and-conquer (DC) linear-scaling self-consistent field method is extended to the spin-unrestricted Hartree-Fock (UHF) method or Kohn-Sham density functional theory (UDFT) for treating large open-shell systems. Although the DC method is one of the fragmentation-based linear-scaling schemes, the present DC-UHF/UDFT framework can avoid specifying the number of up- and down-spin electrons in each fragment by introducing up- and down-spin Fermi levels. Test calculations for oligothiophenes demonstrate the high efficiency and accuracy of the DC-UHF/UDFT method even for spin-delocalized systems.
AB - In this Letter, the divide-and-conquer (DC) linear-scaling self-consistent field method is extended to the spin-unrestricted Hartree-Fock (UHF) method or Kohn-Sham density functional theory (UDFT) for treating large open-shell systems. Although the DC method is one of the fragmentation-based linear-scaling schemes, the present DC-UHF/UDFT framework can avoid specifying the number of up- and down-spin electrons in each fragment by introducing up- and down-spin Fermi levels. Test calculations for oligothiophenes demonstrate the high efficiency and accuracy of the DC-UHF/UDFT method even for spin-delocalized systems.
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U2 - 10.1016/j.cplett.2010.10.005
DO - 10.1016/j.cplett.2010.10.005
M3 - Article
AN - SCOPUS:78649966985
SN - 0009-2614
VL - 500
SP - 172
EP - 177
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -