Physical systems, such as molecules, contain many electrons and nuclei. The behaviour and properties of these systems are described by the quantum mechanical equation of motion, the Schrödinger equation. After certain approximations are made, the motion of nuclei can be separated from the motion of electrons, and the nuclei can be treated as classical objects described by Newton's equations.
In molecular physics it is common to solve the time-independent Schrödinger equation with the nuclei in fixed positions. In our group this approach has been extended by inclusion of relativistic effects. Our goal is to further extend the existing code to calculate time-dependent properties of molecules, including the motion of nuclei.
language SK-EN; 60 minutes