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Yoshihiro WATANABE Last modified date:2018.05.17

Assistant Professor / Multidisciplinary Chemistry
Department of Chemistry
Faculty of Sciences


Graduate School
Undergraduate School


E-Mail
Homepage
http://ccl.scc.kyushu-u.ac.jp/
Theoretical Chemistry Research Group .
Phone
092-802-4135
Academic Degree
Doctor(Science)
Field of Specialization
Theoretical Chemistry
Outline Activities
Studies on quantum chemistry.
Research of the relativistic effects of atoms and molecules.
Development of methods and computational programs.
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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.
Research
Research Interests
  • Nonorthogonal molecular orbital method
    keyword : theoretical chemistry, quantum chemistry, nonorthogonal molecular orbital
    2008.06We have developed a relativistic multi-reference SDCI program using reduced frozen-core approximation(RFCA) for linear molecules. This program deals with a four-components wavefunction and reproduces all electron calculations. The relativistic effect could be estimated more exactly..
  • Molecular calculation using four-component relativistic configuration-interaction
    keyword : theoretical chemistry, quantum chemistry, relativistic quantum chemistry, configuration interaction
    1996.04We have developed a relativistic multi-reference SDCI program using reduced frozen-core approximation(RFCA) for linear molecules. This program deals with a four-components wavefunction and reproduces all electron calculations. The relativistic effect could be estimated more exactly..
Academic Activities
Papers
1. Yoshihiro WATANABE, Osamu Matsuoka, Nonorthogonal molecular orbital method: Single-determinant theory, Journal of Chemical Physics, 140/20, 204111/1-8, 2014.05.
2. H. Tatewaki and Y. Watanabe, Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions, Chemical Physics, 389, 58-63, 2011.11.
3. Y. Watanabe, H. Tatewaki, Correlation energies for He isoelectronic sequence with Z = 2-116 from four-component relativistic configuration interactions, Journal of Chemical Physics, 10.1063/1.1998867, 123, 7, 123/7, 074322, 2005.08.
4. H. Tatewaki, Y. Watanabe, Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation, Journal of Chemical Physics, 10.1063/1.1779213, 121, 10, 4528-4533, 121/10, 4528-4533, 2004.09.
5. H. Tatewaki, Y. Watanabe, Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation, Journal of Computational Chemistry, 10.1002/jcc.10330, 24, 15, 1823-1828, 24/15, 1823-1828, 2003.11.
6. Y. Watanabe, O. Matsuoka, Segmented contractions of Gaussian basis sets for relativistic molecular calculations, Bulletin of the Chemical Society of Japan, 68/7, 1915-1919, 1995.07.
7. S. Yamamoto, H. Tatewaki, Y. Watanabe, Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): 80Hg through 103Lr, Journal of Chemical Physics, 125/5, 054106, 2006.08.
8. H. Tatewaki, S. Yamamoto, H. Moriyama, and Y. Watanabe, Electron affinity of lead: An ab initio four-component relativistic study, Chemical Physics Letters, 470, 158-161, 2009.03.
9. Y. Watanabe, H. Nakano, H. Tatewaki, Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence II: point nuclear charge model, Journal of Chemical Physics, 132/12, 124105/1-7, 2010.03.
10. R. Ebisuzaki, Y. Watanabe, and H. Nakano, Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions, Chemical Physics Letters, 442, 164-169, 2007.04.
11. Y. Watanabe, H. Tatewaki, T. Koga, O. Matsuoka, Relativistic Gaussian Basis Sets for Molecular Calculations: Fully Optimized Single-Family Exponent Basis Sets for H - Hg, Journal of Computational Chemistry, 27/1, 48-52, 2006.01.
12. M. Miyajima, Y. Watanabe, H. Nakano, Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions, Journal of Chemical Physics, 124/4, 044101, 2006.01.
13. Y. Watanabe, H. Nakano, H. Tatewaki, Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence, Journal of Chemical Physics, 126/17, 174105, 2007.01.
14. Y. Watanabe, O. Matsuoka, Dirac-Fock-Roothaan calculations using a relativistic reduced frozen-core approximation, Journal of Chemical Physics, 10.1063/1.477480, 109, 19, 8182-8187, 109/19, 8182-8187, 1998.11.
15. Y. Watanabe, O. Matsuoka, Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation, Journal of Chemical Physics, 10.1063/1.1476694, 116, 22, 9585-9590, 116/22, 9585-9590, 2002.06.
Presentations
1. Nobuki Inoue,Yoshihiro Watanabe,Haruyuki Nakano, Study on Negative Kinetic Energy Spinors in Relativistic Electron Correlation Theory, 相対論的電子論が拓く革新的機能材料設計, 2017.12.
2. 井上 頌基, 鈴木 聡, 渡邉 祥弘, 中野 晴之, Accuracy of the two-component methods in the relativistic molecular orbital theory, 5th JCS International Symposium on Theoretical Chemistry, 2013.12.
3. 鈴木 聡, 渡邉 祥弘, 中野 晴之, Four-Component Relativistic Occupation Restricted Multi-active Space Self-Consistent Field and its Application to Multireference Perturbation Theory, 5th JCS International Symposium on Theoretical Chemistry, 2013.12.
Membership in Academic Society
  • Japan Society of Molecular Science
  • The Chemical Society of Japan
Educational
Educational Activities
Research and education guidance of undergraduate and graduate students.
The laboratory experiment: "structural chemistry laboratory".