On February 13th, 2004, Dr. Lasse Jensen successfully defended his Ph.D. thesis entitled “Modelling of Optical Response Properties: Application to Nanostructures”. A PDF file of the thesis is available from the Theses section. Contact SCM to obtain a free paper copy in book form (limited availability).
Dr. Jensen was supervised by Prof. P.Th. van Duijnen and the late Prof. Snijders. His thesis shows results of solvent effects on linear and nonlinear optical properties of molecules. This was done with the DRF (Discrete Solvent Reaction Field) model as implemented by Dr. Jensen in a development version of ADF.
Good agreement between DRF results with ADF to DRF results with a coupled-cluster program was demonstrated. The model correctly predicts important solvent effects, such as the sign change for the hyperpolarizability of a water molecule in a water environment, compared to the same molecule in the gas phase.