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Nakai, Hiromi, Kobayashi, Masato, Yoshikawa, Takeshi, Seino, Junji, Ikabata, Yasuhiro, Nishimura, Yoshifumi (2023) Divide-and-Conquer Linear-Scaling Quantum Chemical Computations. The Journal of Physical Chemistry A, 127 (3) 589-618 doi:10.1021/acs.jpca.2c06965

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Reference TypeJournal (article/letter/editorial)
TitleDivide-and-Conquer Linear-Scaling Quantum Chemical Computations
JournalThe Journal of Physical Chemistry A
AuthorsNakai, HiromiAuthor
Kobayashi, MasatoAuthor
Yoshikawa, TakeshiAuthor
Seino, JunjiAuthor
Ikabata, YasuhiroAuthor
Nishimura, YoshifumiAuthor
Year2023 (January 26)Volume127
Issue3
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c06965Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID15677974Long-form Identifiermindat:1:5:15677974:8
GUID0
Full ReferenceNakai, Hiromi, Kobayashi, Masato, Yoshikawa, Takeshi, Seino, Junji, Ikabata, Yasuhiro, Nishimura, Yoshifumi (2023) Divide-and-Conquer Linear-Scaling Quantum Chemical Computations. The Journal of Physical Chemistry A, 127 (3) 589-618 doi:10.1021/acs.jpca.2c06965
Plain TextNakai, Hiromi, Kobayashi, Masato, Yoshikawa, Takeshi, Seino, Junji, Ikabata, Yasuhiro, Nishimura, Yoshifumi (2023) Divide-and-Conquer Linear-Scaling Quantum Chemical Computations. The Journal of Physical Chemistry A, 127 (3) 589-618 doi:10.1021/acs.jpca.2c06965
In(2023, January) The Journal of Physical Chemistry A Vol. 127 (3) American Chemical Society (ACS)

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Nakano, Masahiko, Yoshikawa, Takeshi, Hirata, So, Seino, Junji, Nakai, Hiromi (2017) Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions. Journal of Computational Chemistry, 38 (29). 2520-2527 doi:10.1002/jcc.24912
Ikabata, Yasuhiro, Fujisawa, Ryo, Seino, Junji, Yoshikawa, Takeshi, Nakai, Hiromi (2020) Machine-learned electron correlation model based on frozen core approximation. The Journal of Chemical Physics, 153 (18) 184108pp. doi:10.1063/5.0021281
Kobayashi, Masato, Imamura, Yutaka, Nakai, Hiromi (2007) Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method. The Journal of Chemical Physics, 127 (7). 74103pp. doi:10.1063/1.2761878
Kobayashi, Masato, Touma, Tsuguki, Nakai, Hiromi (2012) Dynamic hyperpolarizability calculations of large systems: The linear-scaling divide-and-conquer approach. The Journal of Chemical Physics, 136 (8). 84108pp. doi:10.1063/1.3687341
Hayami, Masao, Seino, Junji, Nakajima, Yuya, Nakano, Masahiko, Ikabata, Yasuhiro, Yoshikawa, Takeshi, Oyama, Takuro, Hiraga, Kenta, Hirata, So, Nakai, Hiromi (2018) RAQET: Large-scale two-component relativistic quantum chemistry program package. Journal of Computational Chemistry, 39 (27). 2333-2344 doi:10.1002/jcc.25364
Nudejima, Takuro, Ikabata, Yasuhiro, Seino, Junji, Yoshikawa, Takeshi, Nakai, Hiromi (2019) Machine-learned electron correlation model based on correlation energy density at complete basis set limit. The Journal of Chemical Physics, 151 (2). 24104pp. doi:10.1063/1.5100165
Kobayashi, Masato, Yoshikawa, Takeshi, Nakai, Hiromi (2010) Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application. Chemical Physics Letters, 500. 172-177 doi:10.1016/j.cplett.2010.10.005
IKABATA, Yasuhiro, YOSHIKAWA, Takeshi, NAKAI, Hiromi (2019) Release of Relativistic Quantum Chemical Calculation Program RAQET. Journal of Computer Chemistry, Japan, 18 (3). doi:10.2477/jccj.2019-0022
Inamori, Mayu, Yoshikawa, Takeshi, Ikabata, Yasuhiro, Nishimura, Yoshifumi, Nakai, Hiromi (2020) Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications. Journal of Computational Chemistry, 41 (16) 1538-1548 doi:10.1002/jcc.26197
Yoshikawa, Takeshi, Kobayashi, Masato, Fujii, Atsuhiko, Nakai, Hiromi (2013) Novel Approach to Excited-State Calculations of Large Molecules Based on Divide-and-Conquer Method: Application to Photoactive Yellow Protein. The Journal of Physical Chemistry B, 117 (18). 5565-5573 doi:10.1021/jp401819d
Kobayashi, Masato, Nakai, Hiromi (2008) Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations. The Journal of Chemical Physics, 129 (4). 44103pp. doi:10.1063/1.2956490
 
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