SS 2014 WS 2013
SS 2013
SS 2012 WS 2012
Department of Physics
open chemistry
KVL / Klausuren / MAP 1st HS: 08.04  2nd HS: 27.05  sem.br.: 15.07  begin WS: 13.10

4020130109 Theoretical Concepts for Chemical Energy Conversion  VVZ 

VL
Fri 9-11
weekly ZGW 2 1.107 (48) Luca Ghiringhelli
UE
Fri 13-15
weekly NEW 15 1'427 (24) Ute Werner

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)
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