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10223 Electronic Structure and Interatomic Interactions
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Danish title: Elektronstruktur og interatomare vekselvirkninger
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| Type: Å, Language: EEE |
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Credit points:
5 point |
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| | | Previous course: C1876 |
| Offered by:
Department of Physics
(FYS) |
| No credit points with: C1876 |
| Prerequisite: 10203/C1556.10221/C1557 |
| Recommended semester:
7th-10th semester |
| Scope and form: Lectures and problem solving |
| Examination:
Evaluation of report(s)
(13 point scale
) |
| Contact person: |
Karsten W.Jacobsen, FYS, Building 307, Tel. +45 4525 3186 |
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| Aim: To give the student an in-depth understanding of the quantum mechanical basis for modern electronic structure and total energy calculations. Furthermore to convey insight into how these calculations can be combined with statistical mechanics simulation techniques to describe structure and dynamics of systems consisting of many atoms. |
| Contents: The following topics will be discussed in the course: The quantum mechanical many-electron problem, 2nd quantization, exchange and correlation energy, Hartree and Hartree-Fock approximations, configuration interactions (CI), density functional theory, local density approximation to exchange and correlation energy, methods for solving the one particle Schrodinger equation, approximative total energy methods, effective medium theory, simulation techniques (Monte Carlo and Molecular Dynamics), applications of methods to bulk and surfaces, clusters, and chemisorption problems. |
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