Ph.D. thesis Dr. Christoph R. Jacob

On December 20th, 2007, Dr. Christoph R. Jacob successfully defended his Ph.D. thesis entitled
“Frozen-Density Embedding”.
Dr. Christoph Jacob was supervised by copromotor Dr. Luuk Visscher (promotor Prof. Dr. Evert Jan Baerends).
A PDF file of this thesis is available from the Ph.D. Theses section. Contact SCM to obtain a free paper copy in book form (limited availability).

The subject of his thesis is the frozen-density embedding (FDE) scheme. This FDE scheme within density-functional theory (DFT) provides a very powerful tool for the quantum chemical treatment of large systems. It is based on a partitioning of the electron density into the density of an active subsystem (region of interest) and a frozen environment. In contrast to most other embedding schemes used in theoretical chemistry, the FDE scheme provides a formulation that is in principle exact.

Christoph implemented a new FDE scheme in the ADF program, which also resulted in a huge clean up of the ADF code related to fragments. The ADF program was further used in calculations of weakly interacting systems and in calculations of solvent effects on molecular properties, like NMR solvent chemical shifts.