After completing the course, the student is able to use the various possibilities of Density Functional Theory (DFT) to make calculations within the various areas of chemistry and to decide which theoretical approach is best to use for a particular chemical problem. The ADF and SIESTA computer codes are used in the course and an important goal is that the students can use these computer programs, possibly also for their further research.
 

 

Density Functional Theory is widely used in contemporary chemical research. It is used to elucidate the structure of molecules, calculate reaction paths, determine vibrational states and electronic excitations. The aim of the course is to map out the possibilities of DFT. In addition, the basic principles behind DFT are discussed, such as the Kohn-Sham approach and exchange potentials. The ADF and SIESTA computer programs are used. They are made available to students during the course. ADF is a commercial DFT code that is based on a user-friendly interface and mainly focuses on molecules, but it can also be used for solids. SIESTA is an open-source code that mainly focusses on solids, but it can also be used on molecules. On the basis of examples, various calculations are treated, such as the optimization of the molecular structure and the calculation of the molecular orbital energies. To make a comparison with solids, the backgrounds behind band structure calculations are discussed and calculations are made on the properties of solids.

The TDFT course is part of the leerlijn Quantum Chemistry. There are no follow-up courses in the Bachelor. In the Master Nanomaterials there are the follow-up courses Quantum Materials: theory and simulations (SK-MQUMA) and Atomistic Simulations and Machine Learning for Materials Chemistry.