Yoshihiro WATANABE | Last modified date：2018.05.17 |

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 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**

- 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**

**Presentations**

**Membership in Academic Society**

- Japan Society of Molecular Science
- The Chemical Society of Japan

Educational

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