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Metastable Excited Electronic States: Calculation and Application to X-ray Absorption Spectroscopy


It is proposed that methods be developed that allow one to calculated metastable excited electronic states, which are short-lived states that are metastable with respect to loss of an electron.

The goal of this project is to accurately calculate the energy and lifetimes of such states. This will be accomplished by applying a 'transformed complex absorbing potential' to the Hamiltonian. This will result in the separation of the metastable states from the continuum of unbound states. 'Response Theory' will also be employed in order to evaluate multiple potential metastable states all at once.

One application of these methods would be to simulate X-ray absorption fine structure (XAFS) spectra. One use of XAFS is in the investigation enzymatic reactions. For example, Prof. Irit Sagi (Weizmann Institute of Science) has developed a time-resolved XAFS method whereby they can observe the first catalytic cycle of an enzyme.

This project will involve developing the related theory, implementing the methods into available electronic structure codes, and evaluating the reliability of the results and the influencing factors.

This work will be done in the research group of Prof. Peter R. Taylor, University of Warwick. The total cost of this research should be minimal as the computational equipment and software are already available at the university.

Call for proposal

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