Finite Electron Systems
Major research efforts are underway worldwide for developing new (multiscale) approaches to nanoworld phenomena, such as clusters, fullerenes, quantum dots and quantum rings. Here our research is centered on the development and application of new (TD)DFT methods, including theoretical models as well as new numerical techniques.
We have developed a very fast real space DFT package in 2D as well as in 3D. 4th order splitting operator techniques are used to solve the eigenvalue problem and new methods motivated from many body theory are applied to reduce the number of s-c iterations in the solution of the KS-equations. The program has been successfully applied to the above mentioned systems.
(The picture shows the electron density in a buckminster fullerene with an endahedral Mg atom).