Ph.D. thesis Dr. Arjan Berger
On October 2nd, 2006, Dr. Arjan Berger successfully defended his Ph.D. thesis entitled
“Current-Density Functionals in Extended Systems”.
Dr. Arjan Berger was supervised by Dr. Robert van Leeuwen and Dr. Paul de Boeij (promotor Prof. Dr. Ria Broer).
In his thesis the Vignale-Kohn functional is discussed and its application to extended systems, including metals, and an indication in what way this functional may be improved upon. Applications in his thesis are, for example, the calculation of the optical spectra of semiconductors like silicon, and the calculation of the dielectric function and the electron energy loss spectra (EELS) of copper, silver and gold.
Ph.D. thesis Dr. Pina Romaniello
On October 9th, 2006, Dr. Pina Romaniello successfully defended her Ph.D. thesis entitled
“Time-Dependent Current-Density-Functional Theory for Metals”.
Dr. Pina Romaniello was supervised by Dr. Paul de Boeij (promotor Prof. Dr. Ria Broer).
In her thesis the linear response of metals within the time-dependent current-density-functional theory was formulated, the treatment of relativistic effects was included by combining this formulation with the zeroth-order regular approximation, and a spin-dependent version of the method was derived, which allows a future treatment of magnetic response as well. Applications in her thesis are, for example, the calculation of the optical spectra of gold and tungsten (including spin-orbit coupling), and the calculation of the dielectric function and the electron energy loss spectra (EELS) of some transition and noble metals.
Ph.D. thesis Dr. Ivan Infante
On October 3rd, 2006, Dr. Ivan Infante successfully defended his Ph.D. thesis entitled
“Computational Studies in Actinide Chemistry”.
Dr. Ivan Infante was supervised by Dr. Luuk Visscher (promotor Prof. Dr. Evert Jan Baerends).
The purpose of the second part of his thesis, in which the ADF program was used, is the assessment of the QM/MM method in studying solvated systems, like uranyl and uranyl complexes. The solute is treated at high-level of approximation using DFT and the water surrounding (or part of it) is treated using classical methods, like molecular mechanics.