260047 VU Computational Alchemy (2021W)

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).

Registration is open from We 01.09.2021 08:00 to Mo 27.09.2021 07:00
Deregistration possible until Fr 29.10.2021 23:59

Details

max. 15 participants

Language: English

Lecturers

Guido Falk von Rudorff

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