Hauptinhalt

Vorlesungen

TC-4a

Statistical Thermodynamics and Free Energy Computation (Winter Term 2024/2025)

Chemical processes happen frequently at constant temperatures and pressures and their spontaneity and equilibrium must be judged using free energies (Helmholtz, Gibbs, Landau). But how can these thermodynamic potentials be computed from the energies resulting from conventional quantum chemical calculations?

In this lecture, we introduce the field of statistical thermodynamics, which establishes this connection, as well as as several modern methods to compute free energies in gas phases and condensed matter. After a short review of the most important theoretical concepts of traditional thermodynamics, we introduce a modern concept of entropy, based on information theory. Subsequently, we discuss the concept of an ensemble and apply our newly acquired knowledge to typical quantum mechanical model systems, establishing the foundation for the rigid-rotor/harmonic oscillator (RRHO) approximation of polyatomic gases. We conclude this lecture with a discussion of computer simulation techniques and enhanced sapling methods used to estimate free energies in condensed phases.

TC-4c

Molekulardynamik-Simulation (Summer Term)

Atoms and molecules are in constant motion. Their motion is the driving force of any spontaneous chemical process and many functions and properties of molecules are determined by their dynamics.

Molecular dynamics simulation is a technique to simulate the motion of atoms and molecules, as well as for phase space sampling. While conceptionally simple, it offers unparalleled microscopic insight into chemical systems. One of the major challenges and foci of contemporary research lies in the analysis of the wealth of data gathered from a simulation.

In this lecture, we introduce the basics of molecular dynamics and cover a selection of advanced analysis methods.

Contents

  • Crash Course
  • Classical Mechanics
  • Statistical Mechanics
  • Core Algorithms
  • Molecular Mechanics
  • Basic Analyses
  • Ab Initio Techniques
  • Hybrid Techniques
  • Rare Events
  • Vibrational Spectroscopy
  • Kinetics
  • Other Simulation Techniques
Language

Lectures will be held in English or German, depending on the presence of international students. Lecture notes will be provided in English, only.