Updated on 2025/03/07

Information

 

写真a

 
WATANABE YOSHIHIRO
 
Organization
Faculty of Science Department of Chemistry Lecturer
School of Sciences Department of Chemistry（Concurrent）
Graduate School of Sciences Department of Chemistry（Concurrent）
Title
Lecturer
Contact information
メールアドレス
Tel
0928024135
Profile
Studies on quantum chemistry. Research of the relativistic effects of atoms and molecules. Development of methods and computational programs. --- In order to solve the electronic structure of the molecules containing the heavy atom by theoritical calculation, it is known that the relativistic effect and the electron correlation must be regarded. I adopt four-component relativistic configuration-interaction calculation. However, the calculation requires considerable computer time. Therefore, I adopt the so-called redued frozen core approximation to decrease the computational efforts with minimum loss of numerical accuracy. The reduced frozen core approximation is a kind of the frozen core approximation and is able to reduce the computational time to about half of the time required in the all-electron and the usual frozen core approximation calculation. The calculations of molecules, such as ThO and AuH, actually showed the importance of electron correlation as well as relativistic effects.
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Degree

  • Doctor(Science) （ 2002.6 Kyushu University ）

Research Interests・Research Keywords

  • Research theme： Nonorthogonal molecular orbital method

    Keyword： theoretical chemistry, quantum chemistry, nonorthogonal molecular orbital

    Research period： 2008.6

  • Research theme： Molecular calculation using four-component relativistic configuration-interaction

    Keyword： theoretical chemistry, quantum chemistry, relativistic quantum chemistry, configuration interaction

    Research period： 1996.4

Papers

  • Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model

    #Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano

    Journal of Computational Chemistry   44 ( 1 )   5 - 14   2023.1   （ ISSN:0192-8651 eISSN:1096-987X ）

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Wiley  

    A combined method of the Dirac–Hartree–Fock (DHF) method and the reference interaction-site model (RISM) theory is reported; this is the initial implementation of the coupling of the four-component relativistic electronic structure theory and an integral equation theory of molecular liquids. In the method, the DHF and RISM equations are solved self-consistently, and therefore the electronic structure of the solute, including relativistic effects, and the solvation structure are determined simultaneously. The formulation is constructed based on the variational principle with respect to the Helmholtz energy, and analytic free energy gradients are also derived using the variational property. The method is applied to the iodine ion (I−), methyl iodide (CH3I), and hydrogen chalcogenide (H2X, where X = O–Po) in aqueous solutions, and the electronic structures of the solutes, as well as the solvation free energies and their component analysis, solvent distributions, and solute–solvent interactions, are discussed.

    DOI： 10.1002/jcc.27009

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    Other Link： https://onlinelibrary.wiley.com/doi/full-xml/10.1002/jcc.27009

  • Relativistic two-electron repulsion operator formulas for the Douglas-Kroll method Reviewed

    Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

    Chemical Physics Letters   762   2020.11

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1016/j.cplett.2020.138158

  • Nonorthogonal molecular orbital method: Single-determinant theory Reviewed International journal

    Yoshihiro WATANABE, Osamu Matsuoka

    Journal of Chemical Physics   2014.5

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

  • Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions Reviewed International journal

    H. Tatewaki and Y. Watanabe

    Chemical Physics   2011.11

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    Authorship：Last author   Language：English   Publishing type：Research paper (scientific journal)  

  • Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence II: point nuclear charge model Reviewed International journal

    Y. Watanabe, H. Nakano, H. Tatewaki

    Journal of Chemical Physics   2010.3

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

  • Electron affinity of lead: An ab initio four-component relativistic study Reviewed International journal

    H. Tatewaki, S. Yamamoto, H. Moriyama, and Y. Watanabe

    Chemical Physics Letters   2009.3

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    Authorship：Last author   Language：English   Publishing type：Research paper (scientific journal)  

  • Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions Reviewed International journal

    R. Ebisuzaki, Y. Watanabe, and H. Nakano

    Chemical Physics Letters   2007.4

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    Language：English   Publishing type：Research paper (scientific journal)  

  • Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence Reviewed International journal

    Y. Watanabe, H. Nakano, H. Tatewaki

    Journal of Chemical Physics   2007.1

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

  • Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): 80Hg through 103Lr Reviewed International journal

    S. Yamamoto, H. Tatewaki, Y. Watanabe

    Journal of Chemical Physics   2006.8

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    Authorship：Last author   Language：English   Publishing type：Research paper (scientific journal)  

  • Relativistic Gaussian Basis Sets for Molecular Calculations: Fully Optimized Single-Family Exponent Basis Sets for H - Hg Reviewed International journal

    Y. Watanabe, H. Tatewaki, T. Koga, O. Matsuoka

    Journal of Computational Chemistry   2006.1

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

  • Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions Reviewed International journal

    M. Miyajima, Y. Watanabe, H. Nakano

    Journal of Chemical Physics   2006.1

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    Language：English   Publishing type：Research paper (scientific journal)  

  • Correlation energies for He isoelectronic sequence with Z = 2-116 from four-component relativistic configuration interactions Reviewed International journal

    Y. Watanabe, H. Tatewaki

    Journal of Chemical Physics   123 ( 7 )   2005.8

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.1998867

  • Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation Reviewed International journal

    H. Tatewaki, Y. Watanabe

    Journal of Chemical Physics   121 ( 10 )   4528 - 4533   2004.9

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    Authorship：Last author   Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.1779213

  • Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation Reviewed International journal

    H. Tatewaki, Y. Watanabe

    Journal of Computational Chemistry   24 ( 15 )   1823 - 1828   2003.11

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    DOI： 10.1002/jcc.10330

  • Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation Reviewed International journal

    Y. Watanabe, O. Matsuoka

    Journal of Chemical Physics   116 ( 22 )   9585 - 9590   2002.6

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.1476694

  • Dirac-Fock-Roothaan calculations using a relativistic reduced frozen-core approximation Reviewed International journal

    Y. Watanabe, O. Matsuoka

    Journal of Chemical Physics   109 ( 19 )   8182 - 8187   1998.11

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.477480

  • Segmented contractions of Gaussian basis sets for relativistic molecular calculations Reviewed

    Y. Watanabe, O. Matsuoka

    Bulletin of the Chemical Society of Japan   1995.7

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

  • Fourier transform microwave spectroscopy of the <SUP>13</SUP>C- and <SUP>18</SUP>O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells

    Tanaka, K; Harada, K; Watanabe, Y; Endo, Y

    JOURNAL OF CHEMICAL PHYSICS   160 ( 21 )   2024.6   （ ISSN:0021-9606 eISSN:1089-7690 ）

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    Language：English   Publisher：Journal of Chemical Physics  

    Fourier-transform microwave spectroscopy has been applied for the 13C/18O-substituted tropolone to observe tunneling-rotation transitions as well as pure rotational transitions. The tunneling-rotation transitions were observed between the 13C-4 and -6 forms as well as between 13C-3 and -7, between 13C-1 and -2, and between 18O-8 and -9 (we denote these tunneling pairs as 13C-46, etc., below) although they have an asymmetric tunneling potential due to the difference in the zero point energy (ZPE). From the observed tunneling splittings ΔEij (0.9800-1.6824 cm−1), the differences in ZPE Δij for the 13C-46, -37, -12, and 18O-89 species are derived to be −0.1104, 0.5652, −1.3682, and 1.3897 cm−1 to agree well with the DFT calculation. The state mixing ratio of the tunneling states decreases drastically from (44%:56%) to (8.7%:91.3%) for 13C-46 and 18O-89 with an increase in the asymmetry Δij of the tunneling potential function. The observed tunneling-rotation interaction constants Fij decrease from 16.001 to 9.224 cm−1 as the differences in ZPE Δij increase, while the diagonal tunneling-rotation interaction constants Fu increase from 1.767 to 13.70 cm−1, explained well by the mixing ratio of the tunneling states.

    DOI： 10.1063/5.0204891

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  • Response to "Comment on 'Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory'"

    Inoue, N; Watanabe, Y; Nakano, H

    JOURNAL OF CHEMICAL PHYSICS   160 ( 18 )   2024.5   （ ISSN:0021-9606 eISSN:1089-7690 ）

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    Language：English   Publisher：Journal of Chemical Physics  

    DOI： 10.1063/5.0189066

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  • Two-component transformation inclusive contraction scheme in the relativistic molecular orbital theory

    #Ippei Tsuzuki, Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

    Chemical Physics Letters   840   141146 - 141146   2024.4   （ ISSN:0009-2614 eISSN:1873-4448 ）

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    Language：Others   Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    The incorporation of a two-component transformation into the contraction coefficients of basis functions is suggested. Such a contraction, referred to as “two-component transformation inclusive contraction (TIC)”, effectively eliminates the computational cost associated with the two-component transformation and can be readily implemented into conventional quantum chemistry programs. TIC was verified through numerical calculations using the second- and third-order unitarized Douglas–Kroll method, which is newly derived for the validation of TIC, and the infinite-order two-component method. The numerical validation results suggested that TIC could sufficiently reproduce the results of primitive basis sets for both atoms and molecules.

    DOI： 10.1016/j.cplett.2024.141146

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  • Generalized Foldy–Wouthuysen transformation for relativistic two‐component methods: Systematic analysis of two‐component Hamiltonians

    #Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

    Journal of Computational Chemistry   45 ( 9 )   523 - 535   2024.4   （ ISSN:0192-8651 eISSN:1096-987X ）

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    Language：Others   Publishing type：Research paper (scientific journal)   Publisher：Journal of Computational Chemistry  

    The generalized Foldy–Wouthuysen (GFW) transformation was proposed as a generic form that unifies four types of transformations in relativistic two-component methods: unnormalized GFW(UN), and normalized form 1, form 2, and form 3 (GFW(N1), GFW(N2), and GFW(N3)). The GFW transformation covers a wide range of transformations beyond the simple unitary transformation of the Dirac Hamiltonian, allowing for the systematic classification of all existing two-component methods. New two-component methods were also systematically derived based on the GFW transformation. These various two-component methods were applied to hydrogen-like and helium-like ions. Numerical errors in energy were evaluated and classified into four types: the one-electron Hamiltonian approximation, the two-electron operator approximation, the newly defined “picture difference error (PDE),” and the error in determining the transformation, and errors in multi-electron systems were discussed based on this classification.

    DOI： 10.1002/jcc.27251

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  • Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory International journal

    #Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano

    The Journal of chemical physics   159 ( 5 )   2023.8   （ ISSN:0021-9606 eISSN:1089-7690 ）

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Journal of Chemical Physics  

    Theoretical discussions are given on issues in relativistic molecular orbital theory to which the quantum electrodynamics (QED) Hamiltonian is applied. First, several QED Hamiltonians previously proposed are sifted by the orbital rotation invariance, the charge conjugation and time reversal invariance, and the nonrelativistic limit. The discussion on orbital rotation invariance shows that orbitals giving a stationary point of total energy should be adopted for QED Hamiltonians that are not orbital rotation invariant. A new total energy expression is then proposed, in which a counter term corresponding to the energy of the polarized vacuum is subtracted from the total energy. This expression prevents the possibility of total energy divergence due to electron correlations, stemming from the fact that the QED Hamiltonian does not conserve the number of particles. Finally, based on the Hamiltonian and energy expression, the Dirac-Hartree-Fock (DHF) and electron correlation methods are reintroduced. The QED-based DHF equation is shown to give information on positrons from negative-energy orbitals while having the same form as the conventional DHF equation. Three electron correlation methods are derived: the QED-based configuration interactions and single- and multireference perturbation methods. Numerical calculations show that the total energy of the QED Hamiltonian indeed diverged and that the counter term is effective in avoiding the divergence. The relativistic molecular orbital theory presented in this article also provides a methodology for dealing with systems containing positrons based on the QED Hamiltonian.

    DOI： 10.1063/5.0145577

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  • Distinct ionic adsorption sites in defective Prussian blue A 3D-RISM study Reviewed

    @Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, @Akira Nakayama, Haruyuki Nakano, @Saree Phongphanphanee

    Physical Chemistry Chemical Physics   21 ( 40 )   22569 - 22576   2019.9

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    Ferric hexacyanoferrate (FeHCF) or Prussian blue (PB) exhibits selective alkali ion adsorption and has great potential for use in various applications. In the present work, alkali ion (Li+, Na+, K+, and Cs+) and water configurations in defective PB (d-PB) were studied by using the statistical mechanics of molecular liquids. The three-dimensional (3D) distribution functions of the ions and water were determined by solving the 3D-reference interaction site model (RISM) equation of systems of a unit lattice of d-PB in electrolyte solutions, i.e., LiCl, NaCl, KCl, and CsCl. The results show the difference in the ion-water configurations and distributions between small (Li+ and Na+) and large ions (K+ and Cs+). The adsorption sites of Li+ and Na+ are located off-center and lie on the diagonal axis. By contrast, the larger ions, K+ and Cs+, are adsorbed at the center of the unit cell. The degree of dehydration due to the adsorption of alkali ions indicates that there was no water exchange during Li+ and Na+ adsorption, whereas two and three water molecules were removed after adsorption of K+ or Cs+ in the unit cell.

    DOI： 10.1039/c9cp04355a

  • Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes Reviewed

    Daisuke Okamoto, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano

    Chemical Physics Letters   730   179 - 185   2019.5

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    The state-averaged multiconfiguration self-consistent field (MCSCF) method was implemented to the reference interaction site model and three-dimensional reference interaction site model (RISM and 3D-RISM) SCF schemes, where the electronic structures of multiple states and solvation structure are determined simultaneously by the state-averaged MCSCF method and state-specific RISM-SCF/3D-RISM-SCF scheme, respectively, in a single calculation. The method was applied to the potential energy curves of the low-lying states of NaCl in aqueous solution and solvation shifts of the excitation energy of formaldehyde and p-nitroaniline. The results showed good agreement with those of the state-specific MCSCF and/or experiments.

    DOI： 10.1016/j.cplett.2019.05.051

  • Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)-Water Complexes in Aqueous Solution Reviewed

    Chen Yang, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano

    Journal of Physical Chemistry A   123 ( 15 )   3344 - 3354   2019.3

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    The molecular and solvation structures of the hydrated Cu
    2+
    ions and their excitation spectra were investigated using the Kohn-Sham density functional theory (DFT) and the three-dimensional reference interaction site model (3D-RISM) self-consistent field method. Five stable geometrical structures were found to exist in aqueous solution: the distorted octahedral [Cu(H
    2
    O)
    6
    ]
    2+
    in C
    i
    and D
    2h
    symmetries, the square pyramidal and trigonal bipyramidal [Cu(H
    2
    O)
    5
    ]
    2+
    , and the square planar [Cu(H
    2
    O)
    4
    ]
    2+
    . The distorted octahedral structure in the C
    i
    symmetry is preferred in [Cu(H
    2
    O)
    6
    ]
    2+
    , and the square pyramidal and trigonal bipyramidal [Cu(H
    2
    O)
    5
    ]
    2+
    show almost the same stability. Among these geometries, the six-coordinate complex [Cu(H
    2
    O)
    6
    ]
    2+
    in the C
    i
    symmetry had the lowest Helmholtz energy. [Cu(H
    2
    O)
    6
    ]
    2+
    had a distorted octahedral structure, that is, two long axial bonds and four short equatorial bonds. The spatial and radial distribution function analyses for [Cu(H
    2
    O)
    5
    ]
    2+
    and [Cu(H
    2
    O)
    4
    ]
    2+
    showed that [Cu(H
    2
    O)
    5
    ]
    2+
    and [Cu(H
    2
    O)
    4
    ]
    2+
    had one and two solvent water molecules that constituted a distorted octahedron with ligand water distribution. The coordination numbers (CNs) derived from the distribution functions were 5.2-5.4 for [Cu(H
    2
    O)
    5
    ]
    2+
    and 5.3 for [Cu(H
    2
    O)
    4
    ]
    2+
    . These results indicated that the Cu
    2+
    ion in an aqueous solution had 5-6 coordination water molecules in the first hydration shell and some structures with different CNs may interchange in the solution. The excitation energies and electronic configurations of low-lying d-d excited states were calculated using the time-dependent DFT with the electric field generated by 3D-RISM. The orbital energies and electronic configurations were in a similar picture to those of the classical crystal field theory because of the highly symmetrical features of all structures. In [Cu(H
    2
    O)
    6
    ]
    2+
    , the degeneracies of orbitals were resolved, whereas in [Cu(H
    2
    O)
    5
    ]
    2+
    and [Cu(H
    2
    O)
    4
    ]
    2+
    , weak and strong quasi-degeneracies remained. As a result, only the four-coordinate complex generated third and fourth excited states, whereas in other complexes, there were no obvious characters of degeneracies. The resulting excitation energies were in good agreement with the absorption spectra.

    DOI： 10.1021/acs.jpca.9b01364

  • Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study Reviewed

    @Nirun Ruankaew, @Norio Yoshida, @Yoshihiro Watanabe, @Haruyuki Nakano, @Saree Phongphanphanee

    Chemical Physics Letters   684   117 - 125   2017.6

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    The specific adsorption of alkali ions, Li+, Na+, K+, and Cs+, in electrolyte solutions on Prussian blue (PB) is investigated by using the three-dimensional (3D) reference interaction site-model (RISM) theory. The results from 3D-RISM show dramatically different adsorption sites between large ions (K+ and Cs+) and small ions (Li+ and Na+). The small ions are adsorbed at the channel entrance sites without the water–ion exchange mechanism. In contrast, the large ions are adsorbed in PB by the water–ion exchange mechanism, and the adsorption site of large ions is located at the center of the cage or at the interstitial site.

    DOI： 10.1016/j.cplett.2017.06.053

  • Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions Reviewed International journal

    R. Ebisuzaki, Y. Watanabe, Y. Kawashima, and H. Nakano

    Journal of Chemical Theory and Computation   2011.4

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  • Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory Reviewed International journal

    H. Moriyama, Y. Watanabe, H. Nakano, S. Yamamoto, and H. Tatewaki

    Journal of Chemical Physics   2010.3

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  • Molecular spinors suitable for four-component relativistic correlation calculations: studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory Reviewed International journal

    H. Moriyama, H. Tatewaki, Y. Watanabe, and H. Nakano

    International Journal of Quantum Chemistry   2009.2

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  • Electronic Structures of Lanthanide Monofluorides in the Ground State: Frozen-Core Dirac-Fock-Roothaan Calculations Reviewed International journal

    Y. Wasada-Tsutsui, Y. Watanabe, and H. Tatewaki

    International Journal of Quantum Chemistry   2009.2

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  • Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory Reviewed International journal

    H. Tatewaki, S. Yamamoto, Y. Watanabe, and H. Nakano

    Journal of Chemical Physics   2008.6

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  • Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory Reviewed International journal

    H. Moriyama, Y. Watanabe, H. Nakano, and H. Tatewaki

    Journal of Physical Chemistry A   2007.12

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  • Electronic Structures and Bonding of CeF: A Frozen-Core Four-Component Relativistic Configuration Interaction Study Reviewed International journal

    Y. Wasada-Tsutsui, Y. Watanabe, and H. Tatewaki

    Journal of Physical Chemistry A   2007.6

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  • Slow relaxation in heterogeneous Hamiltonian systems: Numerical study compared with Landau-Teller approximation Reviewed International journal

    Y. Watanabe, N. Fuchikami

    Physica A   2007.1

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  • Electronic structure of the GdF molecule by frozen-core 4-component relativistic configuration interation calculations Reviewed International journal

    H. Tatewaki, Y. Watanabe, S. Yamamoto, E. Miyoshi

    Journal of Chemical Physics   2006.7

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  • Evolution of water chemistry in natural acidic environments in Yangmingshan, Taiwan Reviewed International journal

    Y. Ezoe, CH Lin, M. Noto, Y. Watanabe, K. Yoshimura

    Journal of Environmental Monitoring   4 ( 4 )   533 - 540   2002.1

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1039/b2014499h

  • An atomic Dirac-Fock-Roothaan program Reviewed International journal

    O. Matsuoka, Y. Watanabe

    Computer Physics Communications   139 ( 2 )   218 - 234   2001.9

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    Authorship：Last author   Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1016/S0010-4655(01)00198-9

  • All-electron Dirac-Fock-Roothaan calculations for the ThO molecule Reviewed International journal

    Y. Watanabe, O. Matsuoka

    Journal of Chemical Physics   107 ( 9 )   3738 - 3739   1997.9

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.474487

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Presentations

  • 液体の積分方程式理論と4成分相対論的分子軌道法のハイブリッド法

    #金丸恒大,@渡邊祥弘,吉田紀生,@中野晴之

    凝縮系の理論化学  2022.3 

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    Event date： 2022.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：沖縄   Country：Japan  

  • 第7周期pブロック元素一酸化物の結合に関する4成分相対論的計算

    #辻真樹,#金丸恒大, @渡邉祥弘,@中野晴之

    第11回CSJ化学フェスタ2021  2021.10 

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    Event date： 2021.10

    Language：Japanese   Presentation type：Symposium, workshop panel (public)  

    Venue：オンライン   Country：Japan  

  • RISM-/3D-RISM-SCFへの状態平均多配置SCF法の準変分的定式化

    #岡本大介,@渡邉祥弘,@吉田紀生,@中野晴之

    分子科学討論会2019  2019.9 

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    Event date： 2019.9

    Language：Japanese   Presentation type：Symposium, workshop panel (public)  

    Venue：名古屋大学   Country：Japan  

  • The Generalized Occupation-Restricted-Multiple-Active-Space in Multiconfigurational Self-Consistent Field Method with Simple Applications International conference

    #楊晨,@渡邊祥弘,@中野晴之

    AMCCS-10  2019.7 

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    Event date： 2019.7

    Language：English   Presentation type：Symposium, workshop panel (public)  

    Venue：Hong Kong   Country：China  

  • Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes International conference

    #岡本大介,@渡邉祥弘,@吉田紀生,@中野晴之

    AMCCS-10  2019.7 

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    Event date： 2019.7

    Language：English   Presentation type：Symposium, workshop panel (public)  

    Venue：Hong Kong   Country：China  

  • State-averaged Multiconfiguration SCF Method Introduced to RISM- and 3D-RISM-SCF Schemes

    #岡本大介,@渡邉祥弘,@吉田紀生,@中野晴之

    研究会「凝縮系の理論化学2019」  2019.3 

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    Event date： 2019.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：石垣市民会館   Country：Japan  

  • 相対論的分⼦軌道法における種々の２成分法の近似精度について

    井上 頌基, 鈴木 聡, Yoshihiro WATANABE, Haruyuki Nakano

    第16回理論化学討論会  2013.5 

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    Event date： 2013.5

    Presentation type：Symposium, workshop panel (public)  

    Venue：福岡市健康づくりサポートセンター   Country：Japan  

  • 4成分相対論的GMC-QDPTによる原子スペクトルの計算

    鈴木 聡, Yoshihiro WATANABE, Haruyuki Nakano

    第14回理論化学討論会  2011.5 

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    Event date： 2011.5

    Presentation type：Symposium, workshop panel (public)  

    Venue：岡山大学   Country：Japan  

  • Effects of removing the no-pair approximation on the correlation energies of the He isoelectronic sequence International conference

    舘脇洋, 渡邉祥弘, 中野晴之

    Relativistic Effects in Heavy Elements  2010.9 

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    Event date： 2010.9

    Presentation type：Symposium, workshop panel (public)  

    Venue：北京   Country：China  

  • 相対論的フローズンコア近似による線形分子の配置間相互作用計算

    渡辺祥弘, 松岡修

    分子構造総合討論会  1999.9 

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    Presentation type：Oral presentation (general)  

    Venue：大阪   Country：Japan  

    Relativistic CI calculation using reduced frozen-core approximation for linear molecules

  • 相対論的フローズンコア近似による線形分子のDirect-CI計算

    渡辺祥弘, 松岡修

    分子構造総合討論会  2000.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：東京   Country：Japan  

    Relativistic Direct-CI calculation using reduced frozen-core approximation for linear molecules

  • 相対論的フローズンコア近似による線形分子の多参照SDCI計算

    渡辺祥弘, 松岡修

    分子構造総合討論会  2001.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：北海道   Country：Japan  

    Relativistic multi-reference SDCI calculation using reduced frozen-core approximation for linear molecules

  • 4成分相対論的分子計算のための高精度ガウス型基底関数

    冨永澄雄, 渡辺祥弘, 松岡修

    分子構造総合討論会  2002.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：神戸   Country：Japan  

    Relativistic single-family Gaussian basis sets

  • 内部自由度を持つハミルトン系の遅い緩和のシミュレーション

    渕上信子, 木村崇, 渡辺祥弘

    日本物理学会  2003.3 

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    Presentation type：Oral presentation (general)  

    Venue：仙台   Country：Japan  

    Slow Relaxation of Hamiltonian Systems with Internal Degrees of Freedom

  • 変分崩壊のない4成分相対論的基底関数

    渡辺祥弘, 舘脇洋

    分子構造総合討論会  2003.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：京都   Country：Japan  

    Four-component relativistic Gaussian-type function set without prolapse

  • Relativistic CI calculation using the reduced frozen-core approximation International conference

    渡辺祥弘, 松岡修

    Sanibel Symposium  2004.1 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：フロリダ   Country：United States  

  • 内部自由度を持つハミルトン系の遅い緩和のシミュレーションII

    渕上信子, 渡辺祥弘

    日本物理学会  2004.3 

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    Presentation type：Oral presentation (general)  

    Venue：福岡   Country：Japan  

    Slow Relaxation of Hamiltonian Systems with Internal Degrees of Freedom II

  • 変分崩壊のない4成分相対論的基底関数II

    渡辺祥弘, 舘脇洋

    分子構造総合討論会  2004.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：広島   Country：Japan  

    Four-component relativistic Gaussian-type function set without prolapse II

  • 相対論的GMC-QDPT(general multiconfigurational reference quasidegenerate perturbation theory)の開発

    宮島 慎, 渡辺 祥弘, 中野 晴之

    理論化学討論会  2005.5 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：京都   Country：Japan  

  • ４成分相対論的配置間相互作用計算を用いたHe-like原子の相関エネルギー

    渡辺祥弘, 舘脇洋

    分子構造総合討論会  2005.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：東京   Country：Japan  

    Correlation energies for He isoelectronic sequence rom four-component relativistic configuration interactions

  • 相対論によるHeと等電子イオン系の電子相関エネルギー

    舘脇洋, 渡辺祥弘, 野呂武司, Pestka Grzegorz, Karwowski Jacek

    分子構造総合討論会  2005.9 

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    Presentation type：Oral presentation (general)  

    Venue：東京   Country：Japan  

  • Correlation energies for He isoelectronic sequence with Z=2&#8211;116 from four-component relativistic configuration interactions International conference

    渡辺祥弘, 舘脇洋

    国際量子化学会議  2006.5 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：京都   Country：Japan  

  • 4成分相対論CI計算によるGdF分子の励起状態の解析

    舘脇洋, 渡辺祥弘, 山本茂義, 三好永作

    分子構造総合討論会  2006.9 

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    Presentation type：Oral presentation (general)  

    Venue：静岡   Country：Japan  

  • 単純化した有効ハミルトニアンに基づく相対論的多配置摂動論

    日高 章一郎, 渡辺祥弘， 中野 晴之

    分子構造総合討論会  2006.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：静岡   Country：Japan  

  • prolapse-free 4成分Gaussian-type基底関数の開発：Hg〜Lr

    山本茂義, 舘脇洋, 渡辺祥弘

    分子構造総合討論会  2006.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：静岡   Country：Japan  

  • CeF分子の電子状態についての理論的研究

    和佐田（筒井）祐子, 渡辺祥弘, 舘脇洋

    分子構造総合討論会  2006.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：静岡   Country：Japan  

  • LaF+の電子状態について

    森山浩子, 渡辺祥弘, 中野晴之, 舘脇洋

    分子構造総合討論会  2006.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：静岡   Country：Japan  

  • LaFとCeFの４成分相対論MCQDPT法による電子状態

    舘脇洋, 森山浩子, 和佐田祐子, 渡辺祥弘, 中野 晴之

    分子科学討論会  2007.9 

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    Presentation type：Oral presentation (general)  

    Venue：仙台   Country：Japan  

  • 一フッ化ランタニドの基底状態についての理論的研究

    和佐田(筒井)祐子, 渡辺祥弘, 中野晴之, 舘脇洋

    分子科学討論会  2007.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：仙台   Country：Japan  

  • LaFとLaOの電子状態について

    森山浩子, 渡辺祥弘, 中野晴之, 舘脇洋

    分子科学討論会  2007.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：仙台   Country：Japan  

  • no-virtual-pair近似によるHe-likeイオン原子の相対論的相関エネルギーへの影響

    渡辺祥弘, 中野晴之, 舘脇洋

    分子科学討論会  2007.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：仙台   Country：Japan  

  • 相対論的GMC-QDPTの効率的な計算手法の開発と分子系への応用

    戎崎遼, 渡邉祥弘, 中野晴之

    分子科学討論会  2007.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：仙台   Country：Japan  

  • Development of an Efficient Computational Scheme for Relativistic GMC-QDPT and its Application to Molecular Systems International conference

    戎崎遼, 渡邉祥弘, 中野晴之

    WATOC  2008.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：シドニー   Country：Australia  

  • LaOの電子状態について

    森山浩子, 渡邉祥弘, 中野晴之, 舘脇洋

    分子科学討論会  2008.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：福岡   Country：Japan  

  • CeOの電子状態について

    森山浩子, 渡邉祥弘, 舘脇洋, 山本茂義

    分子科学討論会  2009.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：名古屋   Country：Japan  

  • 相対論的GMC-QDPTによるハロゲン化白金錯体のd-d励起スペクトルの理論的研究

    戎崎遼, 渡邉祥弘, 中野晴之

    分子科学討論会  2009.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：名古屋   Country：Japan  

  • 原子核モデルによるHe-likeイオン原子の相対論的電子相関エネルギーへの影響

    渡邉祥弘, 中野晴之, 舘脇洋

    分子科学討論会  2009.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：名古屋   Country：Japan  

  • 分子軌道法による相対論効果

    渡邉祥弘

    第9回化学・材料研究セミナー  2010.1 

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    Presentation type：Oral presentation (general)  

    Venue：福岡   Country：Japan  

  • no-virtual-pair近似による希ガス原子の相対論的電子相関エネルギーへの影響

    渡邉祥弘, 井上頌基, 戎崎遼, 中野晴之

    分子科学討論会  2011.9 

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    Presentation type：Symposium, workshop panel (public)  

    Venue：札幌   Country：Japan  

  • 相対論的分子軌道法における負エネルギースピノールの効果

    井上 頌基, 渡邉 祥弘, 中野 晴之

    分子科学討論会  2012.9 

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    Language：Japanese   Presentation type：Symposium, workshop panel (public)  

    Venue：東京   Country：Japan  

  • ORMAS-MCSCFに基づく相対論的多参照摂動法の開発

    鈴木 聡, 渡邉 祥弘, 中野 晴之

    分子科学討論会  2012.9 

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    Language：Japanese   Presentation type：Symposium, workshop panel (public)  

    Venue：東京   Country：Japan  

  • ４成分相対論量子化学計算 Invited

    渡邉 祥弘

    分子科学若手シンポジウム  2013.8 

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    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：愛知   Country：Japan  

  • 相対論的分子軌道法における種々の２成分法の近似精度について

    井上 頌基, 鈴木 聡, 渡邉 祥弘, 中野 晴之

    分子科学討論会  2013.9 

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    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：京都   Country：Japan  

  • Four-Component Relativistic Occupation Restricted Multi-active Space Self-Consistent Field and its Application to Multireference Perturbation Theory International conference

    鈴木 聡, 渡邉 祥弘, 中野 晴之

    5th JCS International Symposium on Theoretical Chemistry  2013.12 

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    Language：English   Presentation type：Symposium, workshop panel (public)  

    Venue：奈良   Country：Japan  

  • Accuracy of the two-component methods in the relativistic molecular orbital theory International conference

    井上 頌基, 鈴木 聡, 渡邉 祥弘, 中野 晴之

    5th JCS International Symposium on Theoretical Chemistry  2013.12 

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    Language：English   Presentation type：Symposium, workshop panel (public)  

    Venue：奈良   Country：Japan  

  • 4成分相対論的多配置SCF関数に基づく多参照摂動論

    溝上 貴寛, 鈴木 聡, 井上 頌基, 渡邉 祥弘, 中野 晴之

    分子科学討論会  2014.9 

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    Language：Japanese   Presentation type：Symposium, workshop panel (public)  

    Venue：広島   Country：Japan  

  • 相対論的分子軌道法における種々の２成分法の近似精度について

    井上 頌基, 鈴木 聡, 渡邉 祥弘, 中野 晴之

    分子科学討論会  2014.9 

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    Language：Japanese   Presentation type：Symposium, workshop panel (public)  

    Venue：広島   Country：Japan  

  • 擬縮退摂動論に基づく相対論2成分法の定式化

    #金丸恒大,#井上頌基,@渡邊祥弘,@東雅大,@中野晴之

    分子科学討論会  2017.9 

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    Language：Japanese   Presentation type：Symposium, workshop panel (public)  

    Venue：仙台   Country：Japan  

  • Study on Negative Kinetic Energy Spinors in Relativistic Electron Correlation Theory International conference

    #Nobuki Inoue,@Yoshihiro Watanabe,@Haruyuki Nakano

    相対論的電子論が拓く革新的機能材料設計  2017.12 

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    Language：English   Presentation type：Oral presentation (general)  

    Venue：首都大学東京   Country：Japan  

  • 芳香族化合物における磁気遮蔽効果に関する理論的研究

    #大古場渉,#井上頌基,@渡邉祥弘,@中野晴之

    凝縮系の理論化学 2018  2018.3 

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    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：沖縄   Country：Japan  

  • 擬縮退摂動論に基づいた論2成分法の評価

    #金丸恒大,#井上頌基,@渡邊祥弘,@東雅大,@中野晴之

    凝縮系の理論化学 2018  2018.3 

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    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：沖縄   Country：Japan  

  • A Three-Dimensional Reference Interaction Site Model Self-Consistent-Field Study on the Coordination Structure and Excitation Spectra of Cu(II)–Water Complexes in Aqueous Solution International conference

    #楊晨,@渡邊祥弘,@東雅大,@中野晴之

    ICMARI  2018.12 

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    Language：English   Presentation type：Symposium, workshop panel (public)  

    Venue：Bangkok   Country：Thailand  

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MISC

  • 相対論的多参照摂動論とその混合近似二次形式

    鈴木 聡, 戎崎 遼, 渡邉 祥弘, 中野 晴之

    Journal of Computer Chemisry, Japan   2014.3

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    Language：Japanese  

  • Application of the reference interaction site model self-consistent field method based on the Dirac-Hartree–Fock wave function to a chemical reaction

    K Kanemaru, Y Watanabe, N Yoshida, H Nakano

    IOP Conference Series: Materials Science and Engineering   2023.4

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    Language：Others  

    <jats:title>Abstract</jats:title>
    <jats:p>The reference interaction site model self-consistent field (RISM-SCF) method is a combined method of the electronic structure theory of molecules and the integral equation theory of molecular liquids. The RISM-SCF method based on the Dirac-Hartree-Fock wave function, recently proposed, is applied to a chemical reaction, specifically, a Menshutkin reaction in aqueous solution. The Helmholtz energy profile along the reaction coordinate is calculated and the characteristics of the reaction are discussed based on energy component analysis.</jats:p>

    DOI： 10.1088/1757-899x/1280/1/012002

  • Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of a transition metal aqua complex

    C. Yang, Y. Watanabe, N. Yoshida, H. Nakano

    IOP Conference Series: Materials Science and Engineering   2020.3

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    Language：Others  

    The applicability of density functional theory (DFT) and wave function theory combined with the three-dimensional reference interaction site model self-consistent field method to the d-d transitions of transition metal aqua complexes was examined using [Cr(H O) ] in aqueous solution as an example. DFTs with hybrid functionals, multiconfigurational self-consistent field followed by perturbation theory, and coupled-cluster singles and doubles (CCSD) followed by the equation of motion CCSD, gave reasonable d-d transition energies. 2 6 3+

    DOI： 10.1088/1757-899X/773/1/012061

Professional Memberships

  • The Chemical Society of Japan

  • Japan Society of Molecular Science

Academic Activities

  • 実行委員

    分子科学討論会  （ Japan ） 2018.9

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    Type：Competition, symposium, etc. 

  • 実行委員

    第37回溶液化学シンポジウム  （ Japan ） 2014.11

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    Type：Competition, symposium, etc. 

  • 実行委員

    理論化学討論会  （ Japan ） 2013.5

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    Type：Competition, symposium, etc. 

  • 実行委員

    分子科学討論会  （ Japan ） 2008.9

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    Type：Competition, symposium, etc. 

Research Projects

  • 相対論多参照理論による多重縮退系電子状態の解明

    Grant number：24550027  2012 - 2014

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (C)

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    Authorship：Principal investigator  Grant type：Scientific research funding

  • 大規模分子系の精密電子状態理論の開発とインターフェース系への応用

    2003 - 2005

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (B)

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    Authorship：Coinvestigator(s)  Grant type：Scientific research funding

Class subject

  • 構造化学実験

    2024.10 - 2025.3   Second semester

  • 構造化学実験

    2023.10 - 2024.3   Second semester

  • 構造化学実験

    2022.10 - 2023.3   Second semester

  • 構造化学実験

    2021.10 - 2022.3   Second semester

  • 構造化学実験

    2020.10 - 2021.3   Second semester

  • 構造化学実験

    2019.10 - 2020.3   Second semester

  • 構造化学実験

    2018.10 - 2019.3   Second semester

  • 構造化学実験

    2017.10 - 2018.3   Second semester

  • 構造化学実験

    2016.10 - 2017.3   Second semester

  • 構造化学実験

    2015.10 - 2016.3   Second semester

  • 構造化学実験

    2014.10 - 2015.3   Second semester

  • 構造化学実験

    2013.10 - 2014.3   Second semester

  • 構造化学実験

    2012.10 - 2013.3   Second semester

  • 構造化学実験

    2011.10 - 2012.3   Second semester

  • 構造化学実験

    2010.10 - 2011.3   Second semester

  • 構造化学実験

    2009.10 - 2010.3   Second semester

  • 構造化学実験

    2008.10 - 2009.3   Second semester

  • 構造化学実験

    2007.10 - 2008.3   Second semester

  • 構造化学実験

    2006.10 - 2007.3   Second semester

  • 構造化学実験

    2005.10 - 2006.3   Second semester

  • 構造化学実験

    2004.10 - 2005.3   Second semester

  • 構造化学実験

    2003.10 - 2004.3   Second semester

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FD Participation

  • 2024.12   Role：Participation   Title：学生のこころへの関わり方（メンタルに課題を抱えた学生への対応）

    Organizer：Undergraduate school department

  • 2023.10   Role：Participation   Title：ACS on Campus

    Organizer：Undergraduate school department

  • 2022.7   Role：Participation   Title：電子ジャーナルに関するFD

    Organizer：Undergraduate school department

  • 2021.6   Role：Participation   Title：理系研究室の運営技術 ― ラボラトリーマネジメントという考え方 ―

    Organizer：Undergraduate school department

  • 2020.3   Role：Participation   Title：新３ポリシーに関する説明会

    Organizer：Undergraduate school department

  • 2018.3   Role：Participation   Title：平成29年度FD・HD講演会「学生におこりやすい問題とその対応ー発達障害を中心にー」

    Organizer：Undergraduate school department

  • 2017.3   Role：Participation   Title：平成28年度FD・HD講演会「英語で教える。英語を教える。」

    Organizer：Undergraduate school department

  • 2016.1   Role：Participation   Title：平成27年度理学研究院FD「伊都キャンパスにおける学生生活・学科活動と人間関係」

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2015.3   Role：Participation   Title：平成26年度FD・HD講演会「教育と著作権」

    Organizer：Undergraduate school department

  • 2014.3   Role：Participation   Title：平成25年度FD・HD講演会「化学科・化学専攻における留学生に関わる諸問題」

    Organizer：Undergraduate school department

  • 2013.3   Role：Participation   Title：平成24年度FD・HD講演会「アクティブ・ラーニング：入門と実践」

    Organizer：Undergraduate school department

  • 2012.3   Role：Planning   Title：平成23年度FD・HD講演会「大学における男女共同参画推進に関する講演会」

    Organizer：Undergraduate school department

  • 2011.3   Role：Participation   Title：平成22年度化学部門FD・HD講演会「伊都キャンパスへの移転に向けた安全衛生管理に関する講演会」

    Organizer：Undergraduate school department

  • 2010.3   Role：Participation   Title：理学研究院FD（化学部門FD・地球惑星科学部門共催）「心が不調になった学生への理解、接し方」

    Organizer：[Undergraduate school/graduate school/graduate faculty]

  • 2008.3   Role：Participation   Title：平成19年度化学部門FD・HD講演会「GPA制度や成績評価、授業評価などについて」

    Organizer：Undergraduate school department

  • 2007.3   Role：Participation   Title：平成18年度化学部門FD・HD講演会「大学院における教育について」

    Organizer：Undergraduate school department

  • 2006.3   Role：Participation   Title：平成17年度化学部門FD・HD会議「化学実験での事故防止のために」

    Organizer：Undergraduate school department

  • 2005.3   Role：Participation   Title：平成16年度化学部門FD・HD会議「学部教育と大学院教育の繋がりを考える」

    Organizer：Undergraduate school department

  • 2004.3   Role：Planning   Title：平成15年度FD・HDテーマ「化学実験の現状分析と問題解決にむけて」

    Organizer：Undergraduate school department

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Visiting, concurrent, or part-time lecturers at other universities, institutions, etc.

  • 2021  福岡工業大学  Classification:Part-time lecturer  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：前期火曜2時限と3時限

  • 2020  福岡工業大学  Classification:Part-time lecturer  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：前期火曜2時限と3時限

  • 2019  福岡工業大学  Classification:Part-time lecturer  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：前期火曜2時限と3時限

  • 2019  新潟大学  Classification:Intensive course  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：7/18 2-5時限 7/19 1-4時限

  • 2018  福岡工業大学  Classification:Part-time lecturer  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：前期火曜2時限と3時限

  • 2017  福岡工業大学  Classification:Part-time lecturer  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：前期火曜2時限と3時限

  • 2016  福岡工業大学  Classification:Part-time lecturer  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：前期水曜3時限と4時限

  • 2013  分子科学若手の会 夏の学校  Classification:Intensive course  Domestic/International Classification:Japan 

    Semester, Day Time or Duration：2013年8月19日～8月23日

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