Universität Wien
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260047 VU Computational Alchemy (2021W)

5.00 ECTS (3.00 SWS), SPL 26 - Physik
Continuous assessment of course work
ON-SITE
Moodle

Registration/Deregistration

Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).

Details

max. 15 participants
Language: English

Lecturers

Classes (iCal) - next class is marked with N

lectures will in in-person in the lecture hall given above, NOT online

  • Thursday 07.10. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 14.10. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 21.10. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 28.10. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 04.11. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 11.11. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 18.11. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 25.11. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 02.12. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 09.12. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 16.12. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 13.01. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien
  • Thursday 20.01. 10:15 - 13:00 Erwin-Schrödinger-Hörsaal, Boltzmanngasse 5, 5. Stk., 1090 Wien

Information

Aims, contents and method of the course

Computational alchemy deals with interpolating different molecules and materials. This technique is commonly used for free energy calculations in bio, chemistry and materials applications, but in particularly powerful in its purely quantum mechanical formulation, since Schrödinger's equation is valid for fractional nuclear charges.

In this course, you will learn the theory and applications of computational alchemy both in the classical and quantum picture as well as get experience with numerical calculations.

- Classical alchemy: Free energy calculations and thermodynamic integration
- Quantum Alchemy: APDFT, Hellmann-Feynman derivatives
- Numerical differentiation: automatic differentiation and finite differences
- Alchemical enantiomers and alchemical normal modes
- Perturbation theory and non-covalent interactions

Assessment and permitted materials

Weekly exercise sheet where either derivations, discussions or python implementations regarding the lecture contents are asked for.

Minimum requirements and assessment criteria

- Active participation at the exercise classes (at most one absence unexcused)
- Weekly exercise sheets (two exercises per sheet, 10 sheets) must be solved and handed in. For each reasonable solution, students get two points.
Grading:
- less than 20 points: 5
- 20 points and more: 4
- 25 points and more: 3
- 30 points and more: 2
- 35 points and more: 1

Examination topics

content of the lecture

Reading list

Association in the course directory

M-VAF A 2, M-VAF B

Last modified: Mo 04.10.2021 11:49