KIM694 - MOLECULAR ELECTRONIC STRUCTURE THEORIES II
| Course Name | Code | Semester | Theory (hours/week) |
Application (hours/week) |
Credit | ECTS |
|---|---|---|---|---|---|---|
| MOLECULAR ELECTRONIC STRUCTURE THEORIES II | KIM694 | Any Semester/Year | 3 | 0 | 3 | 6 |
| Prequisites | ||||||
| Course language | Turkish | |||||
| Course type | Elective | |||||
| Mode of Delivery | Face-to-Face | |||||
| Learning and teaching strategies | Lecture Discussion Question and Answer Demonstration | |||||
| Instructor (s) | Assoc. Prof. Dr. UÄŸur Bozkaya | |||||
| Course objective | The objective of the course is to teach advanced electronic strucuture theories and underlying methods and algorithms for theoretical chemistry softwares. | |||||
| Learning outcomes |
| |||||
| Course Content | The course content includes advanced second quantization formulation, contraction theorem, Wick theorem, normal products and normal-ordered operators, electron correlation problem, full and truncated configuration interaction method, multi configuration self-consistent field method, Moller-Plesset perturbation theory, diagrammatic perturbation theory and linked diagram theorem, coupled-cluster methods, analytic derivatives and molecular properties, geometry optimization, and vibrational analysis. | |||||
| References | ? A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory, 1st ed., revised (Dover, New York 1989). ? T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic-Structure Theory, 1st Ed. (John Wiley & Sons, San Francisco 2000). ? F. Jensen, Introduction to Computational Chemistry, (Wiley, New York, 1999). ? I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics 1st Ed. (Cambridge University Press, Cambridge 2009). | |||||
Course outline weekly
| Weeks | Topics |
|---|---|
| Week 1 | Creation and annihilation operators, normal products and Wick?s theorem |
| Week 2 | Diagrammatic notation, diagrammatic representations of Slater determinants, one- and two-particle operators |
| Week 3 | Electron correlation and full configuration interaction (CI) method |
| Week 4 | Truncated CI and multiconfigurational self-consistent field method |
| Week 5 | Projection operators and Moller-Plesset perturbation theory |
| Week 6 | Diagrammatic perturbation theory, Hugenholtz and Goldstone diagrams |
| Week 7 | Linked-diagram Theorem |
| Week 8 | Coupled-cluster methods: coupled-cluster doubles and singles and doubles methods (CCD and CCSD) |
| Week 9 | Diagrammatic representation of CCD and CCSD energy and amplitude equations |
| Week 10 | Perturbative triples excitations correction for CCSD, the CCSD(T) method |
| Week 11 | Analytic derivatives techniques |
| Week 12 | Analytic energy gradients and second derivatives |
| Week 13 | Static and dynamic molecular properties |
| Week 14 | Geometry optimization algoritms |
| Week 15 | Molecular vibrations and vibrational analysis |
| Week 16 | Final Exam |
Assesment methods
| Course activities | Number | Percentage |
|---|---|---|
| Attendance | 0 | 0 |
| Laboratory | 0 | 0 |
| Application | 0 | 0 |
| Field activities | 0 | 0 |
| Specific practical training | 0 | 0 |
| Assignments | 4 | 25 |
| Presentation | 0 | 0 |
| Project | 0 | 0 |
| Seminar | 0 | 0 |
| Midterms | 1 | 25 |
| Final exam | 1 | 50 |
| Total | 100 | |
| Percentage of semester activities contributing grade succes | 5 | 50 |
| Percentage of final exam contributing grade succes | 1 | 50 |
| Total | 100 | |
WORKLOAD AND ECTS CALCULATION
| Activities | Number | Duration (hour) | Total Work Load |
|---|---|---|---|
| Course Duration (x14) | 15 | 3 | 45 |
| Laboratory | 0 | 0 | 0 |
| Application | 0 | 0 | 0 |
| Specific practical training | 0 | 0 | 0 |
| Field activities | 0 | 0 | 0 |
| Study Hours Out of Class (Preliminary work, reinforcement, ect) | 15 | 2 | 30 |
| Presentation / Seminar Preparation | 0 | 0 | 0 |
| Project | 0 | 0 | 0 |
| Homework assignment | 4 | 45 | 180 |
| Midterms (Study duration) | 1 | 20 | 20 |
| Final Exam (Study duration) | 1 | 40 | 40 |
| Total Workload | 36 | 110 | 315 |
Matrix Of The Course Learning Outcomes Versus Program Outcomes
| D.9. Key Learning Outcomes | Contrubition level* | ||||
|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | |
| 1. Develops and deepens their knowledge in the field of natural sciences based on the chemistry bachelor level qualifications. | X | ||||
| 2. Determines interdisciplinary interactions by analyzing information obtained from advanced scientific research. | X | ||||
| 3. Utilizes advanced theoretical and applied knowledge in their field. | X | ||||
| 4. Relates basic and advanced knowledge in their field and proposes interdisciplinary new ideas. | X | ||||
| 5. Develops scientific solution proposals and strategies using their theoretical and applied knowledge in the field. | X | ||||
| 6. Conducts individual and/or group work in research requiring expertise in their field. | X | ||||
| 7. Takes initiative to solve problems encountered in individual or group work related to their field. | X | ||||
| 8. Participates in interdisciplinary studies with their basic knowledge and analytical thinking skills. | X | ||||
| 9. Identifies lacks by monitoring scientific developments in their field and manage learning processes to conduct advanced research. | X | ||||
| 10. Accesses foreign sources in their field using at least one foreign language, updates their knowledge, and communicates with colleagues worldwide. | X | ||||
| 11. Manages data collection, interpretation, application, and dissemination processes related to their field effectively and safely while considering societal, scientific, cultural, and ethical values. | X | ||||
*1 Lowest, 2 Low, 3 Average, 4 High, 5 Highest