In this lecture we will take a grand tour through modern computational approaches to molecular modeling. The approaches covered range from (semi-empirical) atomistic potentials/force fields to first-principles techniques that explicitly account for the electronic structure. The aim of the lecture is to provide a first understanding about the underlying methodology, the pros and cons of every approach, as well as the current limitations and challenges. On demand the lecture will be given in English. Course registration is required and all other course information is given in Moodle. List of Topics: Concept of a PES , Target quantities (geometry, vibs, mol. properties) Force Fields, Concepts, Parameterization, Validation, Docking Foundations of MO Theory/Tight-Binding, Semi-Empirical Implementations of MO Hartree-Fock Theory, Basics, SCF, Performance Basis Sets Electron Correlation, Excited Slater Determinants, MP perturbation theory, CI, CC and Performance DFT, Foundations, XC Functionals, Jacobs Ladder TD-DFT, Excited States QM/MM, density-embedding, implicit solvation Machine Learning methods

Quantum Mechanics, Electronic Structure Theory, Molecular Structure and Statistical Mechanics at the level of the respective BSc courses

The lecture and exercises will be presented online. Every topical block starts on Tuesday. Exercise groups will be with synchronous attendance. Lectures will be either synchronous (Tue 14:15-15:45) or presented as recordings via Moodle.

1) C.J. Cramers, Essentials of Computational Chemistry 2) F. Jensen, Introduction to Computational Chemistry 3) E. Lewars, Computational Chemistry 4) W. Koch, M. C. Holthausen, A Chemist's guide to DFT 5) W. J. Hehre, A Guide to MM and QM calculations