Ph.D. thesis Dr. Myrta Grüning on improved xc functionals
On Nov. 7, 2003, Dr. Myrta Grüning successfully defended her Ph.D. thesis on improved xc energy functionals and potentials. A PDF file of the thesis is available from the Publications and Theses section. Contact SCM to obtain a free paper copy in book form (limited availability).Dr. Grüning was supervised by Prof. Baerends and Dr. Gritsenko. Members of her reading committee include the well-known DFT names of Prof. Casida, Dr. Tozer, and Dr. van Leeuwen.
The thesis has produced a deeper understanding of why currently popular functionals fail in certain situations. It also suggests approximations for the xc energy functional that lead to improved description of reaction barriers and new xc potentials that lead to better results for molecular properties, such as excitation energies.
