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FRINATEK-Fri prosj.st. mat.,naturv.,tek

Response theory for advanced spectroscopic experiments

Alternative title: Responsteori for avanserte spektroskopiske eksperimenter

Awarded: NOK 3.0 mill.

In spectroscopic experiments, electromagnetic fields, typically in the form of laser pulses, are beamed onto a sample. This sample can be anything that is interesting to study, like DNA, a potential solar cell material, a candidate for a pharmaceutical drug or a material with possible uses in microelectronics. When the pulses hit the sample, the interaction that occurs between the pulses and the sample may produce a signal which can be detected and analysed. This signal may reveal important information about the sample, such as its atomic-scale properties or its suitability for a certain application in e.g. nanotechnology or medicine. Spectroscopy is therefore an essential analytical tool in applied natural science. In order to understand and interpret the complicated information that is produced in these experiments, it is crucial to have solid theoretical models that can describe the experimental findings. In particular, it is important that such models can be made into computer programs so that the experiments can be simulated. In later years, a range of new and sophisticated spectroscopic experimental techniques have been developed, but not all of today's computational models can describe well what goes on in these new experiments. In particular, there may be shortcomings in the description of a) the consequences of beaming several laser pulses of short duration in succession onto the sample and b) the way in which the resulting output signal decays due to microscopic effects in the sample. The main goal of the RESHAPE project was to extend one of today's computational models to be able to describe well such pulse-setup and signal decay effects. The purpose of doing this was to expand the opportunities for using simulations to aid in the description and understanding of the new spectroscopic experiments of today and tomorrow and thus expand the analytical "toolbox" available to researchers in this area. During the course of the project, we have been able to produce such an extension of the theoretical framework and corresponding computer code at a proof-of-concept level. This paves the way for further investigation of the properties of this extended framework and provides opportunities for both further development of theory in this subject area and software development with an emphasis on performance efficiency and applicability to problems of relevance in chemistry.

The RESHAPE project has resulted in an extension of a theoretical approach for the calculation of molecular properties aimed at applications in the simulation of modern spectroscopic techniques. It is anticipated that this methodology can be developed into computer software for spectroscopic simulations using high-performance computing systems. Projects involving such calculations could be undertaken in collaboration between experimentalists and theoreticians, may aid in the understanding and interpretation of experimental spectroscopic data with applications in medicine or technology, and may inform the design and application of experimental spectroscopic techniques.

Spectroscopy is the study of how physical and chemical systems behave in the presence of external influences like laser light, and their behavior under such conditions can reveal vast amounts of information about important topics like the structure of molecules and how chemical reactions take place. Spectroscopy is therefore a fundamental tool to analyze what the world is like at the atomic and molecular level, and it is essential in areas like biochemistry, nanotechnology and materials design. New and advanced techniques in spectroscopy involve sophisticated experimental setups and complicated types of light-matter interactions, providing ever more detailed information and new modes of analysis. In order to harness the full potential of these techniques, it is crucial to have both solid theoretical models to describe what takes place in these experiments and computational tools to support and predict the experimental observations. The theoretical, quantum-mechanical basis of spectroscopy is called response theory. Computational models based on response theory can today provide solid support for the prediction and interpretation of many spectroscopic experiments. However, these models make some underlying assumptions about a) the way that the external influences - usually laser pulses - interact with the system of interest, and b) how the signals that are produced behave over time. These assumptions are not generally valid in the new and advanced spectroscopic techniques, and it is therefore highly important to improve these models so that they can properly describe what happens in the new experiments. The RESHAPE project is designed to achieve this goal by refining the theoretical basis of computational response theory to include the effects that occur in advanced spectroscopic experiments and making computer software to allow their simulation. This will provide a solid platform to understand, predict and design the spectroscopic experiments of the future.

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FRINATEK-Fri prosj.st. mat.,naturv.,tek