744834 VU Special topics in many-body and complex systems B: Modern methods of quantum chemistry
winter semester 2022/2023 | Last update: 12.05.2024 | Place course on memo listQuantum chemical methods are nowadays an integral part of modern research in physics, and physics students should not only understand the basis of the methods, but also be able to estimate the precision of the acquired results. This goal will be reached by combining theoretical lectures and hands-on experience with quantum chemical calculations. The students that finish the course will understand the current state-of-the-art in quantum chemistry, will be able to perform quantum chemical calculations under guidance and cooperate with quantum chemists.
The course will cover the following topics: Brief history of quantum chemistry; Born-Oppenheimer approximation, Slater determinant, variational principle, semiempirical approaches (Hückel), Hartree-Fock method, Møller-Plesset perturbation method, Configuration Interaction, Coupled Clusters, Density Functional Theory, relativistic effects, treatment of larger systems (molecular dynamics, Monte Carlo, QM/MM), solvent modeling, photochemistry.
lectures
proseminars
hands-on-experience with quantum chemistry (Gaussian)
theoretical part (oral exam) + hands-on part (a small quantum chemical project)
Szabo, Ostlund: Modern Quantum Chemistry
Cramer: Essentials of Computational Chemistry
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- Faculty of Mathematics, Computer Science and Physics
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Date | Time | Location | ||
Wed 2022-10-05
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12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2022-10-05
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16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2022-10-12
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2022-10-12
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2022-10-19
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2022-10-19
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2022-11-09
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2022-11-09
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2022-11-16
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2022-11-16
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2022-11-23
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2022-11-23
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2022-11-30
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2022-11-30
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2022-12-07
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2022-12-07
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2022-12-14
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2022-12-14
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2023-01-11
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12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2023-01-11
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2023-01-18
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2023-01-18
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2023-01-25
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2023-01-25
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free | |
Wed 2023-02-01
|
12.15 - 13.00 | rr 19 rr 19 | Barrier-free | |
Wed 2023-02-01
|
16.00 - 17.45 | rr 18 rr 18 | Barrier-free |