Speaker: Marc Joosten
Title: Four-Component Relativistic Density Functional Theory Calculation of Electric Field Gradients in solids
Abstract: Nuclear quadrupole interactions play an important role in various spectroscopic processes including Nuclear Magnetic Resonance and Mössbauer spectroscopies and the precise determination of the nuclear quadrupole moments and Electric Field Gradients (EFG) at the nuclei is needed for the correct interpretation of the resulting spectra. However the theoretical prediction of inner-core properties, like the EFG, is a challenging task, as these properties are strongly influenced by relativistic effects. In this talk, I will present the underlying spectroscopic theory and the calculation of electric field gradient within four-component density-function theory in solids. Furthermore I will discuss some aspects of implementation in the ReSpect program and show first results.
The Hylleraas seminars alternate between Oslo (room V205) and Tromsø (room C329), and are broadcasted by video conference to the other place. It is possible to follow the seminars externally upon request.