Theoretical Chemistry Group

What kind of research in theoretical chemistry do we do?

Students are welcomed to contact our staff members for available projects within the group.

Courses Given by Group Members

  In our group we investigate the fundamental behavior of electron-electron interactions in atoms, molecules and solids. In this way we try to understand and predict the properties of materials in a fundamental way. We further study how these properties change under the influence of external perturbations such as the interaction with light.

  The fundamental theory which forms the foundation of the properties of many-electron systems is quantum mechanics. A good knowledge of this theory is essential to understand matter at a microscopic scale.

  We therefore aim to get an as complete as possible description of these quantum effects in atoms and molecules. These quantum effects are described by the so-called many-body wave functions that depend on the space and spin coordinates of all particles. With these wave functions we can give a probability distribution of the outcome of an experiment and obtain so-called expectation values. The way this probability distribution evolves in time is determined by the time-dependent Schrödinger equation. The solution of this equation for given initial conditions gives us exactly all information on the physical situation, i.e. all possible outcomes of all possible experiments. Moreover we can study in detail how the experimental data are generated. Since we know the system on a microscopic scale we have much more information than the experimentalist. From theoretical considerations, we can therefore predict new properties of materials and understand them in detail.

  The solution of the Schrödinger equation is in practice very complicated and therefore several different formalisms are being developed that transform this equation to equations that are equivalent, but easier to deal with in practice. This includes, for instance, theories that rather than using the many-body wavefunction use derived quantities such as the electron density and the electron propagator or Green's function. The corresponding theories are known as density functional theory and many-body Green's function theory. The direct solution of the Schrödinger equation, density functional theory and Green's function theory represent the three research lines in our group. You can find detailed information on these research lines in the other links on our homepage.

We also provide the Erasmus Mundus TCCM master.

courses given by group members