Reporte Topic :Controlling light-matter interaction for design of new molecular devices
Reporter：Professor Hans Ågren
About the reporter：
Professor Hans Ågren graduated 1979 as PhD in experimental atomic and molecular physics at the University of Uppsala, Sweden, under the supervision of Nobel laureate Kai Siegbahn. After a couple of PostDoc years in USA he became in 1981 assistant professor in Quantum Chemistry at Lund university. He became the first holder of the chairs in Computational Physics at Linköping University in 1991 and in Theoretical Chemistry at the Royal Institute of Technology (KTH), Stockholm, in 1998. Until 2017 he head the Department of Theoretical Chemistry and Biology at KTH which houses ca 20 scientists and 40 PhD students, with research activities in theoretical modeling primarily in the areas of molecular/nano/bio photonics and electronics, in catalysis and X-ray science. The research is a mix of method development and problem oriented applications in collaboration with experimentalists. HansÅgren participates in several national and international networks in his research areas. He is the receiver of the Swedish Bjurzon and Björn Roos' awards.
About the report：
The concept of multiscale modelling has became progressively more accepted as an engineering tool in modern science and technology. The most important variant of contemporary multiscale modelling is given by the combination of quantum mechanics and classical physics, which, in a sense, gives the possibility to join the accuracy and rigour of the former with the applicability of the latter. It gives a possibility to find working approaches that accurately can address the nanoscale, which is of obvious importance for materials science (nanotechnology) and life science (early stages of diseases and drug design), and where each of the two (quantum and classical) models by themselves has shortcomings. These quantum-classical approaches have secure applications in a wide variety of applied research areas, in chemistry, biotechnology, biomedicine and in materials research. In my talk I will shortly review some typical work in our lab of multiscale modelling of light-matter interaction for addressing general properties and spectroscopy of molecular systems in homogeneous and heterogeneous environments. Applications cover various types of spectroscopy and linear and nonlinear properties of molecules in solution, on surfaces, in confined biological environments or in combinations of such environments.
1．Density functional theory/molecular mechanics approach for linear response properties in heterogeneous environments, Z. Rinkevicius, X. Li, J.A. Sandberg, K. Mikkelsen, H.Ågren, J. Chem. Theory Comput. 10(3), 989 (2014).
2. Non-linear optical properties of molecules in heterogeneous environments: A quadratic density functional/molecular mechanics response theory, Z. Rinkevicius, X. Li, J.A. Sandberg, H.Ågren, Phys. Chem. Chem. Phys. 16(19):8981-9.
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