Developments in electronic structure theory
Physical properties of atoms, molecules and solids are determined by the collective behavior of electrons interacting with each other and with the nuclei. Unfortunately, an analytical solution of the electronic problem in a realistic system is often out of reach and one must resort to a numerical approach. In our group we contribute to developing various computational methods to solve the electronic problem in atoms, molecules and solids.
An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.
Atomistic spin-dynamics method UppASD
The UppASD software solves numerically the equation of motion of atomistic spins. This allows for a description of the magnetization dynamics on an atomic level.
The density matrix renormalization group (DMRG) is a very powerful approach to simulate 1D interacting quantum systems, in many cases offering quasi-exact precision. To leverage its unique advantages to understand strongly correlated electrons appearing in superconducting systems at the microscopic level requires the use of modern multicore computers as well as distributed memory supercomputers. In this way, parallel DMRG can be applied to both 1D systems coupled to a reservoir as well as to full 2D lattices.