| Yoshihiro WATANABE | Last modified date：2023.05.24 |
Graduate School
Undergraduate School
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Homepage
https://kyushu-u.pure.elsevier.com/en/persons/yoshihiro-watanabe
Reseacher Profiling Tool Kyushu University Pure
http://ccl.scc.kyushu-u.ac.jp/
Theoretical Chemistry Research Group .
Phone
092-802-4135
Academic Degree
Doctor(Science)
Country of degree conferring institution (Overseas)
No
Field of Specialization
Theoretical Chemistry
Total Priod of education and research career in the foreign country
00years00months
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 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.
Research
Research Interests
Membership in Academic Society
- 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..
Papers
Presentations
- Japan Society of Molecular Science
- The Chemical Society of Japan
Educational
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