הרצאת אורח - 4.11.13 בבניין כימיה 211 חדר סמינריונים 112
SPECIAL S E M I N A R
Monday, November 4th, 2013, 12PM
Chemistry Lecture Hall (211/112)
Prof. Johannes Neugebauer
Quantum Chemical Methods for Protein-Pigment Aggregates
The availability of more and more accurate structural information on protein-pigment complexes has triggered a large activity in the Quantum Chemistry community to investigate systems such as photosynthetic proteins or photoreceptors. However, the unfavorable scaling behavior of Quantum Chemical methods with the system size makes it difficult to characterize these protein complexes without relying on empirical information.
In this talk, two different solution strategies will be outlined: First, it will be shown how density-based subsystem approaches and embedding schemes can be employed to calculate spectra and properties of very large systems. Second, the advantages of selective solution strategies will be pointed out, which allow to push the limits of conventional algorithms in the calculation of spectroscopic features. It will be demonstrated how these approaches can help in the characterization of photosynthetic systems.