Organization
Research Center for Materials Science Assistant Professor
Graduate School
Graduate School of Science
Title
Assistant Professor
SAITOW Masaaki
Degree 1
-
Doctor of Philosophy （ 2014.4 The Graduate University for Advanced Studies ）
Research Interests 4
-
Open-shell molecules
-
Electron correlation
-
Quantum Chemistry
-
Electronic structure
Research Areas 1
-
Nanotechnology/Materials / Fundamental physical chemistry / Theoretical Chemistry
Current Research Project and SDGs 1
-
Efficient and accurate electronic structure theory for large, real-life molecules
Papers 27
-
Manami Hayashi, Masaaki Saitow, Kazuma Uemura, Takeshi Yanai
Chemarxiv 2024.2
-
Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals Invited Reviewed
Kazuma Uemura, Masaaki Saitow, Takaki Ishimaru, Takeshi Yanai
Chemarxiv 2023.1
-
A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals Reviewed
Masaaki Saitow, Kazuma Uemura, Takeshi Yanai
The Journal of Chemical Physics Vol. 157 ( 8 ) page： 084101 2022.8
-
Shin-ichiro Kawano, Masato Nakaya, Masaaki Saitow, Atsuki Ishiguro, Takeshi Yanai, Jun Onoe, and Kentaro Tanaka
Journal of American Chemical Society 2022.3
-
Masaaki Saitow, Keisuke Hori, Ayaka Yoshikawa, Ryosuke Y. Shimizu, Daisuke Yokogawa, Takeshi Yanai
Journal of Physical Chemistry A Vol. 125 ( 37 ) page： 8324 - 8336 2021.9
-
57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory Reviewed International coauthorship
Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, Frank Neese
The Journal of Chemical Physics Vol. 153 ( 20 ) page： 204101 2020.11
-
A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital framework Reviewed
Masaaki Saitow, Takeshi Yanai
The Journal of chemical physics Vol. 152 ( 11 ) page： 114111 2020.3
-
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD (T0/T)] Reviewed International coauthorship
Yang Guo, Christoph Riplinger, Dimitrios G Liakos, Ute Becker, Masaaki Saitow, Frank Neese
The Journal of chemical physics 2020.1
-
Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory Reviewed International coauthorship
Masaaki Saitow, Achintya K Dutta, Frank Neese
Bulletin of the Chemical Society of Japan Vol. 92 ( 1 ) page： 170 - 174 2019.11
-
A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states Reviewed International coauthorship
Achintya Kumar Dutta, Masaaki Saitow, Baptiste Demoulin, Frank Neese, Róbert Izsák
The Journal of chemical physics Vol. 150 ( 16 ) page： 164123 2019.4
-
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework Reviewed International coauthorship
Ahmet Altun, Masaaki Saitow, Frank Neese, Giovanni Bistoni
Journal of chemical theory and computation Vol. 15 ( 3 ) page： 1616 - 1632 2019.1
-
Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method Reviewed International coauthorship
Jakub Lang, Jiří Brabec, Masaaki Saitow, Jiří Pittner, Frank Neese, Ondřej Demel
Physical Chemistry Chemical Physics Vol. 21 ( 9 ) page： 5022 - 5038 2019
-
Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory Reviewed International coauthorship
Masaaki Saitow, Frank Neese
The Journal of chemical physics Vol. 149 ( 3 ) page： 034104 2018.7
-
A near-linear scaling equation of motion coupled cluster method for ionized states Reviewed International coauthorship
Achintya Kumar Dutta, Masaaki Saitow, Christoph Riplinger, Frank Neese, Róbert Izsák
The Journal of chemical physics Vol. 148 ( 24 ) page： 244101 2018.6
-
Domain-based Local Pair Natural Orbital version of Mukherjee's state specific coupled cluster method Reviewed
J. Brabec, J. Lang, M. Saitow, J. Pittner, F. Neese, and O. Demel
J. Chem. Theory Comput. Article Vol. 14 page： 1370 2018
-
A new near-linear scaling, effi- cient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory Reviewed International coauthorship
M. Saitow, U. Becker, C. Riplinger, E. F. Valeev, and F. Neese
J. Chem. Phys. Vol. 146 page： 164105 2017
-
Multistate complete-active-space second-order perturbation theory based on density matrix renormalization group reference states Reviewed
T. Yanai, M. Saitow, X.-G. Xiong, J. Chalupský, Y. Kurashige, S. Guo, and S. Sharma
J. Chem. Theory Comput. Vol. 13 page： 4829 2017
-
Influence of the choice of projection manifolds in the CASPT2 implementation Reviewed
T. Yanai, Y. Kurashige, M. Saitow, J. Chalupský, R. Lindh, and P.-Å. Malmqvist
Mol. Phys. Vol. 115 page： 2077 2017
-
Psi4 1.1: An Open-Source Electronic Structure Program Empha- sizing Automation, Advanced Libraries, and Interoperability Reviewed
R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Ho- henstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, Jérôme F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford and C. D. Sherrill
J. Chem. Theory Comput Vol. 13 page： 3185 2017
-
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework Reviewed
W. B. Schneider, G. Bistoni, M. Sparta, M. Saitow, C. Riplinger, A. A. Auer, and F. Neese
J. Chem. Theory Comput. Vol. 12 page： 4778 2016
-
Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications
T. Yanai, Y. Kurashige, W. Mizukami, J. Chalupský, T. N. Lan, and M. Saitow
Int. J. Quantum Chem. Vol. 115 page： 283 2015
-
Fully Internally Contracted Multireference Configu- ration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization Reviewed
M. Saitow, Y. Kurashige, and T. Yanai
J. Chem. Theory Comput. Vol. 11 page： 5120 2015
-
Improved description of the orbital relaxation effect by practical use of the self-energy Reviewed
M. Saitow, T. Ida, and Y. Mochizuki
Int. J. Quantum Chem. Vol. 114 page： 577 2014
-
Radical O-O coupling reaction in diferrate- mediated water oxidation studied using multireference wave function theory Reviewed
Y. Kurashige, M. Saitow, J. Chalupský, T. Yanai
Phys. Chem. Chem. Phys. Vol. 16 page： 11988 2014
-
Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function Reviewed
M. Saitow, Y. Kurashige, and T. Yanai
J. Chem. Phys. Vol. 139 page： 044118 2013
-
Excited state calculation for free-base and metalloporphyrins with the partially renormalized polarization propagator approach Reviewed
M. Saitow, and Y. Mochizuki
Chem. Phys. Lett. Vol. 525 page： 144 2012
-
Spin-adaptation of open-shell electron propagator theory Reviewed
M. Saitow, T. Ida, and M. Mizuno
Chem. Phys. Lett. Vol. 486 page： 171 2010
Presentations 3
-
Reduced-Scaling Multireference Perturbation Thwories with Orthonormal Local Virtual Orbitals: An Extension to the Excited States Invited International conference
Masaaki Saitow
MPQCP-2024 2024.1.10
-
The PNO-based Reduce-scaling MRPT2 Theories based on Orthonormal Local Virtuals Invited
Masaaki Saitow
APATCC-2021 2023.2.21 APATCC
-
Multireference Wave Function Theories based on Local Pair-Natural Orbitals Invited International conference
Masaaki Saitow
ICT-HPCC22 2022.7.12 Chinese Academy of Science
Works 1
-
ORCA Quantum Chemistry Program Suite
2014
Research Project for Joint Research, Competitive Funding, etc. 2
-
高精度理論X線分光法による光合成過程における水分解反応機構の解明
Grant number：22K05035 2022.4 - 2025.3
科学研究費助成事業 基盤研究(C)
齋藤雅明
Authorship：Principal investigator Grant type：Competitive
Grant amount：\4160000 （ Direct Cost: \3200000 、 Indirect Cost：\960000 ）
-
Development of efficient and accurate electronic structure theory and its application to enzymatic reactions mediated by metalloprotein
Grant number：20K15228 2020.4 - 2022.3
Masaaki Saitow
Authorship：Principal investigator Grant type：Competitive
Grant amount：\4290000 （ Direct Cost: \3300000 、 Indirect Cost：\990000 ）
KAKENHI (Grants-in-Aid for Scientific Research) 2
-
高精度理論X線分光法による光合成過程における水分解反応機構の解明
Grant number：22K05035 2022.4 - 2025.3
日本学術振興会 科学研究費助成事業 基盤研究(C)
齋藤雅明
Authorship：Principal investigator Grant type：Competitive
Grant amount：\4160000 （ Direct Cost: \3200000 、 Indirect Cost：\960000 ）
-
Development of efficient and accurate electronic structure theory and its application to enzymatic reactions mediated by metalloprotein
Grant number：20K15228 2020.4 - 2022.3
Masaaki Saitow
Authorship：Principal investigator Grant type：Competitive
Grant amount：\4290000 （ Direct Cost: \3300000 、 Indirect Cost：\990000 ）
Teaching Experience (On-campus) 2
-
物理化学実験
2022
-
化学演習
2022