Density-functional-theory calculations of second-order magnetic properties

Abstract

To concluse, the work presented in this thesis is a contribution to the understanding and testing of DFT functionals (and also other computational methods) for the calculation of second-order magnetic properties. Vibrational contributions to the properties,in addition to be interesting in their own right, are highly important in the benchmark process in order to bridge quantum-chemical calculations to experimental measurements. Several DFT functionals and basis sets have been tested for magnetic property calculations and give directions on the choice of functional and basis set for practical application work. For the rotational g-tensor and magnetizability, a benchmark set of high quality coupled-cluster calculations has been developed and is available for future benchmark studies. The proper benchmarking of DFT methods gives directions to both new functional developments and the choice of functional in applications.