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Masato Kobayashi
Masato Kobayashi
Faculty of Science, Hokkaido University
Verifierad e-postadress på sci.hokudai.ac.jp - Startsida
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Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
M Kobayashi, Y Imamura, H Nakai
The Journal of chemical physics 127 (7), 2007
1662007
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
M Kobayashi, H Nakai
The Journal of chemical physics 129 (4), 2008
1542008
Implementation of divide‐and‐conquer method including Hartree‐Fock exchange interaction
T Akama, M Kobayashi, H Nakai
Journal of Computational Chemistry 28 (12), 2003-2012, 2007
1462007
Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations
M Kobayashi, H Nakai
The Journal of chemical physics 131 (11), 2009
1402009
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide‐and‐conquer, density‐functional tight‐binding, and massively parallel …
H Nishizawa, Y Nishimura, M Kobayashi, S Irle, H Nakai
Journal of computational chemistry 37 (21), 1983-1992, 2016
1042016
Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
M Kobayashi, T Akama, H Nakai
The Journal of chemical physics 125 (20), 2006
862006
How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and …
M Kobayashi, H Nakai
Physical Chemistry Chemical Physics 14 (21), 7629-7639, 2012
772012
Dual‐level hierarchical scheme for linear‐scaling divide‐and‐conquer correlation theory
M Kobayashi, H Nakai
International Journal of Quantum Chemistry 109 (10), 2227-2237, 2009
682009
Generalized Møller− Plesset Partitioning in Multiconfiguration Perturbation Theory
M Kobayashi, Á Szabados, H Nakai, PR Surján
Journal of chemical theory and computation 6 (7), 2024-2033, 2010
602010
Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: Exact formula and its approximate treatment
M Kobayashi, T Kunisada, T Akama, D Sakura, H Nakai
The Journal of Chemical Physics 134 (3), 2011
542011
Seven‐Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C3v Geometrical Structures
K Yanagisawa, T Nakanishi, Y Kitagawa, T Seki, T Akama, M Kobayashi, ...
European journal of inorganic chemistry 2015 (28), 4769-4774, 2015
532015
Enhanced Luminescence of Asymmetrical Seven‐Coordinate EuIII Complexes Including LMCT Perturbation
K Yanagisawa, Y Kitagawa, T Nakanishi, T Akama, M Kobayashi, T Seki, ...
European journal of inorganic chemistry 2017 (32), 3843-3848, 2017
502017
Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application
M Kobayashi, T Yoshikawa, H Nakai
Chemical Physics Letters 500 (1-3), 172-177, 2010
472010
Is the divide-and-conquer Hartree–Fock method valid for calculations of delocalized systems?
T Akama, A Fujii, M Kobayashi, H Nakai
Molecular Physics 105 (19-22), 2799-2804, 2007
452007
Implementation of Surján’s density matrix formulae for calculating second-order Møller–Plesset energy
M Kobayashi, H Nakai
Chemical physics letters 420 (1-3), 250-255, 2006
422006
Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: Application to photoactive yellow protein
T Yoshikawa, M Kobayashi, A Fujii, H Nakai
The Journal of Physical Chemistry B 117 (18), 5565-5573, 2013
402013
Time-dependent Hartree–Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method
T Touma, M Kobayashi, H Nakai
Chemical Physics Letters 485 (1-3), 247-252, 2010
392010
Electronic temperature in divide‐and‐conquer electronic structure calculation revisited: Assessment and improvement of self‐consistent field convergence
T Akama, M Kobayashi, H Nakai
International Journal of Quantum Chemistry 109 (12), 2706-2713, 2009
332009
Theoretical and Experimental Studies on the Near‐Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion …
M Kobayashi, M Harada, H Takakura, K Ando, Y Goto, T Tsuneda, ...
ChemPlusChem 85 (9), 1959-1963, 2020
302020
An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset perturbation theory
M Kobayashi, H Nakai
The Journal of Chemical Physics 138 (4), 2013
272013
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Artiklar 1–20