Components of the Module

MMM1-a. "Atomic and Molecular Structure"
Compulsoriness: Compulsory
Form of Study: Lectures and exercises
Weekly Hours: 2
Overall Workload: 90 hours 
Contents:  Basic quantum mechanics, wave functions, operators, expectation values. Time-independent Schrödinger equation. Particle in a box, Quantum harmonic oscillator, Hydrogen atom. Variational principle. Born-Oppenheimer approximation. Chemical bonding: Valence bond and Molecular orbital theory. The Hückel approximation.

MMM1-b. "Macroscopic Materials Properties"
Compulsoriness: Compulsory
Form of Study: Lectures and exercises
Weekly Hours: 2
Overall Workload: 90 hours  
Contents: The three laws of thermodynamics. Temperature, entropy and thermodynamic potentials. Applications of thermodynamics: phase transitions, vdW EOS, osmotic pressure. Kinetic theory. The Gibbsian ensemble and Liouville's theorem. The Maxwell-Boltzmann distribution. Microcanonical, canonical and grandcanonial ensembles. Monte Carlo simulations (possible exercise: van der Waals fluid).

MMM1-c. "Seminar on molecular and materials properties"
Compulsoriness: Compulsory
Form of Study: Seminar
Weekly Hours: 1
Overall Workload: 30 hours
Description: The student will present a current paper or selected topic with relevance to molecular or materials modelling in a short seminar.

MMM1-d. "Exercises on quantum chemistry and thermodynamics"
Compulsoriness: Compulsory
Form of Study: Exercises
Weekly Hours: 1
Overall Workload: 30 hours
Contents: The fundamental concepts of quantum chemistry, and classical and statistical thermodynamics from the components MMM1-a and MMM1-b will be practiced in dedicated exercises.

Components of the Module

MMM2-a. "Methods in Molecular and Materials Modelling"
Compulsoriness: Compulsory
Form of Study: Seminar
Weekly Hours: 3
Overall Workload: 120 hours
Contents: Linear combination of atomic orbitals. Hartree-Fock (HF) approximation. Post-HF methods. Periodic boundary conditions. Basis sets: plane waves, atom-centered Gaussian. Kohn Sham Density functional theory (DFT). Potential energy surfaces. Vibrational analyses: The Hessian. Electronically excited states with linear-response time-dependent DFT. Continuum models for solvation. Molecular dynamics (MD) algorithms. Born-Oppenheimer and Car-Parrinello MD. Empirical force fields. Multiscale simulations. Free energy methods. Methods for kinetics.

MMM2-b. "Practical Molecular and Materials Modelling"
Compulsoriness: Compulsory
Form of Study: Exercises
Weekly Hours: 2
Overall Workload: 120 hours
Description: Working on a project using the practical methods learned. The project will be documented and presented in the form of a poster (including an abstract).
Contents: Selected applications of the methods introduced in component MMM2-a using modern software, e.g.: Turbomole, Pyscf/Psi4 (Python coding), CPMD, Gromacs, LAMMPs, visualization software.