Electronic Structures of Inorganic Materials 2
| Numbering Code | U-ENG25 35166 LJ75 | Year/Term | 2022 ・ Second semester |
|---|---|---|---|
| Number of Credits | 2 | Course Type | Lecture |
| Target Year | Target Student | ||
| Language | Japanese | Day/Period | Tue.2 |
| Instructor name | SEKO ATSUTO (Graduate School of Engineering Associate Professor) | ||
| Outline and Purpose of the Course | It is important to understand the electronic structure of materials because of its determinantal impacts on material functions. This lecture gives the fundamentals of electronic structure calculations based on quantum chemistry and band theory. The relationship between the electronic structure of inorganic materials and their functions is also discussed. | ||
| Course Goals | Learning the fundamentals of quantum chemistry and band theory, and their applications to the issues in materials science. | ||
| Schedule and Contents |
Electronic structure theory for materials science,1time,The roles of electronic structure theory in materials research and development. Fundamentals of electronic structure theory,2times,The characteristics and physical meanings of wavefunctions, total energy, and one-electron energy. Theory, approximations, and methods in quantum chemistry (1),4times,Variational method and perturbation method. Theory, approximations, and methods in quantum chemistry (2),3times,Hartree and Hartree-Fock approximations in quantum chemistry. Electronic band structure calculation,2times,Density functional theory, pseudopotential and basis set in electronic band structure calculation. Electronic structure and chemical bonding of molecules and solids,2times,The electronic structure and chemical bonding of molecules and solids. Assessment of mastery of the course content,1time,The mastery of the course content is assessed. |
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| Evaluation Methods and Policy | Evaluations are made based on the examination. The results of quizzes and reports may be considered. | ||
| Course Requirements | None | ||
| Related URL | |||
