Spectroscopic Characterization of Complex Molecular Systems by Novel Response Theoretical Approaches
Novel theoretical approaches will be developed and employed for spectroscopic characterization work on complex molecular systems, where the addressed spectroscopies are concerned with light-matter interactions in the visible, ultraviolet, and soft x-ray regions. We are part of 4 research consortia involving self-assembled monolayers, photonics, molecular electronics, and protein folding, respectively. Our aim is to contribute a fundamental microscopic understanding of the studied nanomaterials and biochemical systems, which is essential for the formation of molecular design strategies. Over the past 15 years we have been involved in development of linear and nonlinear response theory methods, and we have implemented our work in the nonrelativistic Dalton and relativistic Dirac quantum chemical programs (the former has some 1500 registered users in addition to some 150 site licenses). We complement this gained expertise in quantum chemistry with methods of classical molecular dynamics, where we contribute the development of force field parameters, and this combinations enables us to perform spectral simulations at finite temperatures.