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Non-linear optical response from first Principles


The materials with strong nonlinear optical (NLO) response are nowadays widely used in many essential devices of telecommunication and information technology. So far the new NLO materials have been usually discovered via tedious and expensive process of trial and error. Deeper molecular level understanding of various effects and processes responsible for making a good material can lead to major technological progress. It was not until recently that such issues could be addressed by computational approach. Developments in computer technology and in plain wave density functional theory (CASTEP package), have made it possible to predict NLO properties of crystals with reliable accuracy. It has led to better understanding of optical and mechanical properties of many popular NLO materials. On the other hand the NLO spectroscopy methods are frequently used in basic and applied research for their rich information content about electronically and vibrationally excited states and dynamics in molecular systems. In the host department the NLO methods like pump-probe spectroscopy and photon echo are used to study ultra fast processes in many different systems: light harvesting pigment protein complexes, conjugated polymers, supramolecular complexes for artificial photosynthesis etc. In complex systems it is often a major challenge to disentangle the experimental NLO observables in terms of elementary molecular level processes. We use quantum chemistry calculations and computer modelling to better understand what the experimental data means. The aim of the research project is to combine the experience obtained in the research of NLO materials and the NLO methods. The common ground of the two approaches is a nonlinear optical response of a molecular system. In the framework of the project we will use the knowledge what has been obtained by using CASTEP with our expertise in NLO spectroscopy in search of new promising NLO materials and deeper understanding of NLO spectroscopy.


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