| 10302 Electronic Structure Methods in Material Physics, Chemistry and Biology |
| Danish title: Elektronstrukturmetoder i materialefysik, kemi og biologi |
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Language: English ECTS-creditpoints: 10
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| Type: civil engineering course, course at phd level, open university |
| Recommended semester: 7th - 9th semester |
| Scope and form: Lectures and problems/projects |
| Evaluation: Approval of coursework/reports
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| Examination: 13-scale |
| Previous course: 10223 |
| Prerequisites: 10112 / 10221, 10203 / 10300 |
| No credit points with: 10223 |
| Aim: To give the student insight into modern methods of theoretical materials physics with special emphasis on descriptions at the atomic level. |
| Contents: The course will provide an overview of different theoretical techniques based on classical mechanics, quantum mechanics, and statistical physics / thermodynamics. The following topics will be discussed in the course: Interatomic interactions, the quantum mechanical many-body problem, density functional theory, approximative total energy methods, simulation techniques, molecular dynamics. Monte Carlo method, simulated annealing, kinetic Monte Carlo, rate theory, determination of transition states, simulations at different length scales, applications in surface and materials physics. |
| Contact: Jens Kehlet Nørskov, building 307, (+45) 4525 3175, jens.norskov@fysik.dtu.dk |
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