Computational Approaches for Chemistry and Materials

In the course, the background of modern methods for electronic structure calculations are discussed from an application centered approach. The first part of the course treats the background of electronic structure methods, including the basics of Hartree-Fock and Density Functional Theory, basis sets and DFT functionals. This forms a basis for applications of electronic structure methods to study different properties and processes in molecules and materials. These applications include:

- Potential energy surfaces, geometry optimizations (vibrations, transition states and chemical reactions) and electrostatic properties of molecules (dipole moment, charge distribution, polarisability)

- Excited state properties of molecules: Absortion, fluorescence.

- Intermolecular interactions between molecules, related to self-assembly: Vd Waals, electrostatic interactions, hydrogen bonds.

- Electronic band structure and optical properties of periodic systems including 1D molecular wires, 2D sheets and 3D bulk solids

- Multiscale modeling of chemical reactions, transition states, catalytic processes, and connection with experimental reaction rates