4020130109 Theoretical Concepts for Chemical Energy Conversion
Digital- & Präsenz-basierter Kurs
Requirements
basic (classical) statistical mechanics (ensembles, ergodicitiy);
first principles electronic structure theory (HF, DFT);
solid state theory, basic programming (f77 [1])
[1] but this can be introduced in one exercise-class
Structure / topics / contents
- methods:
Molecular Dynamics, Metropolis Monte Carlo, accelerated sampling for free-energy evaluation, ab initio atomistic thermodynamics,
kinetic Monte Carlo
- applications:
i) bridging the material and pressure gap: stability of materials (surfaces, defected bulk and surfaces, clusters) at finite
temperature and pressure of a reacting atmosphere;
ii) phase transitions in extended materials and at nanoscale;
iii) first principle evaluation of chemical reaction rates at operating
conditions;
iv) ideas for functional material design from first principles.
Assigned modules
P23.2.2
P23.2
Amount, credit points; Exam / major course assessment
3 SWS, 5 SP/ECTS (Arbeitsanteil im Modul für diese Lehrveranstaltung, nicht verbindlich)