| Course title | |||||
| コンピュータ化学 [Computer Chemistry] | |||||
| Course category | technology speciality courses,ets. | Requirement | Credit | 2 | |
| Department | Year | 3～4 | Semester | Fall | |
| Course type | Fall | Course code | 023211 | ||
| Instructor(s) | |||||
| 岩渕 研吾 [IWAFUCHI Kengo] | |||||
| Facility affiliation | Graduate School of Engineering | Office | Email address | ||
| Course description |
| Computational chemistry based on the molecular orbital theory is one of the effective methods to investigate properties and reactions of wide variety of molecules. This course provides the basics of molecular orbital method to students familiar with elementary topics of quantum chemistry such as Schroedinger equation and wave function. After carrying out some reviews on matrix calculation and variation method, an introduction will be given to Hartree-Fock equation which is the basics of molecular orbital theory. Students will be able to learn more through some simple analyses with molecular orbital calculation software. |
| Expected Learning |
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Learners who complete this course will be able to: (1) Recognize the basic idea(hypotheses, approximations) of Hartree-Fock method and the outline of the molecular orbital calculation process. (2) Understand the basic operation of molecular orbital calculation software for atomic/molecular simulations |
| Course schedule |
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1. Practice with software(1) : Install of molecular orbital calculation software. 2. Practice with software(2) : Exercise of molecular orbital calculation with small molecular model. 3. Review on mathematics(1) : Some topics in linear algebra (basis, vector, matrix, determinant). 4. Review on mathematics(2) : Operator, matrix representation, change of basis, eigenvalue and eigenvector of matrix. 5. Review on mathematics(3) : Functional and variation, Lagrange's method of undetermined multipliers, variation principle. 6. Review on quantum chemistry(1) : Schroedinger equation, Hamiltonian, atomic unit. 7. Review on quantum chemistry(2) : Wave function, one electron orbital function, spin function. * Verification report on some keywords of mathematics and quantum chemistry. 8. Molecular orbital theory(1) : Born-Oppenheimer approximation, Slater determinant. 9. Molecular orbital theory(2) : Derivation of Hartree-Fock equation. 10. Molecular orbital theory(3) : Derivation of Hartree-Fock-Roothaan equation. 11. Molecular orbital theory(4) : Self-consistent-field (SCF), procedure of molecular orbital calculation. * Verification report on some keywords of molecular orbital theory. 12. Practice with software(3) : Review of output from molecular orbital calculation. 13. Molecular orbital theory(5) : Basis set in molecular orbital calculation. 14. Practice with software(4) : Overview of the effects of basis set in molecular orbital calculation. 15. Final examination : All topics on Hartree-Fock method in this course may be covered. |
| Prerequisites |
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It is important to review elementary quantum chemistry and linear algebra for better understanding of the topics in this course. Students are assumed to have basic skill for operating computer on which practical calculations and modeling/visualization will be performed. |
| Required Text(s) and Materials |
| No text is specified. Handouts will be distributed in the course. The handouts are prepared based on a textbook “Modern Quantum Chemistry” cited at the first entry in the Reference publications. |
| References |
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1.Modern Quantum Chemistry: Attila Szabo & Neil S. Ostlund (Dover). Some theoretical treatments higher level than Hartree-Fock method are given in this book. Students interested in this area should try this textbook. 2.An Easy Guide to Quantum Chemistry Calculations (New Edition) (Japanese): Tetsuya Taketsugu & Kimihiko Hirai (Kodansha). Other books will be mentioned in class. |
| Assessment/Grading |
| Basically, final examination is worth 70 %, two assignment reports are worth 20 %, attendance 10 %. Quality of contents in the reports and examination will be taken into account in evaluation. |
| Message from instructor(s) |
| It is not so complicated to execute molecular orbital calculation and visualize the results if you do not make mistake in your molecular modeling and input/output file treatment. However, it is very important to understand the hypotheses and approximations employed in molecular orbital theory, and the methods applied to improve the calculation accuracy if you will apply this method effectively into your research. |
| Course keywords |
| Molecular orbital theory, Hartree-Fock method, Gaussian. |
| Office hours |
| Remarks 1 |
| Remarks 2 |
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Grading distribution in last three years. H29(2017) S 9%, A 46%, B 26%, C 15%, D 4% H28(2016) S 15%, A 43%, B 32%, C 6%, D 4% H27(2015) S 17%, A 48%, B 24%, C 5%, D 7% |
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| Last update |
| 9/18/2018 2:45:14 PM |