Theoretical Concepts for Chemical Energy Conversion

Dr. Luca Ghiringhelli
Wahllehrveranstaltung 3233 L 508.

1. Recapitulation of key concepts in thermodynamics and statistical mechanics.

2. Introduction to importance sampling Metropolis Monte Carlo, canonical ensemble and more.

3. Introduction to (classical) molecular dynamics, microcanonical ensemble and more.

4. Ab initio molecular dynamics: Born-Oppenheimer molecular dynamics and beyond (state of the art).

5. Ab initio atomistic thermodynamics: phase diagrams. Application to surface/cluster corrosion and reactivity of realistic materials. Neutral and charged defects in semiconductors.

6. Stochastic sampling of the Schrödinger equation: quantum Monte Carlo. Theory and application to realistic materials.

7. Sampling free energy I: (ab initio) phase diagrams. Thermodynamics integration, smart advanced techniques, and applications to realistic materials.

8. Sampling free energy II: enhanced sampling (biased sampling, metadynamics, and more). Theory and application to realistic materials.

9. Sampling free energy III: replica exchange, the problem of the choice of order parameters and reaction coordinates (from many to few ?relevant? dimensions). Theory and application to realistic materials.

10. Chemical reactions as rare events: transition state theory and beyond. Methods (transition path sampling, transition interface sampling, and more) and application to realistic materials.

11. Stochastic sampling beyond equilibrium: (ab initio) kinetic Monte Carlo. Theory and application to realistic materials.

12. Multiscale approaches. QM/MM, adaptive schemes and beyond. Theory and application to realistic materials.

13. Materials discovery. The quest for descriptors.

The course could be thought as a companion to a statistical mechanics as well as electronic structure course.

VL: Do 10:00-12:00 im EW 731

Course Website [1]