Theoretical studies of non-adiabatic chemical phenomena

This project purpose is to investigate the non-adiabatic chemistry in, for example, X-ray chemistry, photo chemistry, and  bioluminescence.

The last phenomenon, for example, has importance in application fields as analytical chemistry, medicine, and material design, to mention a few. A better understanding of this mechanism will provide a basis for man-made modification and improvements. The biolumienscence are also benchmarks and a challenge for theoretical modeling.

We will, for example, investigate the detailed mechanism of the luciferin-luciferas complex in dinoflagellate with respect to its bioluminescent processes and properties.

To investigate this we will use multi-spin multiplicity multi-state multi-configurational wave function theory in conjunction with state-of-the art techniques for (electron-)nuclear dynamics. We will work to improve such models with respect to accuracy and efficiency.

We intend to work on analytic gradients and non-adiabatic coupling coefficients of so-called XMS-CASPT2 and XDW-CASP2 wavefunctions combined with efficient treatment of the electron-electron repulsion and the latest methods for simulation of non-adiabatic (electron-)nuclear dynamics.

We will develop novel algorithms which exploit various types of machine learning techniques to improve on procedures in ab initio optimizations (molecular structures, and wave functions), and to be used in analysis of molecular dynamics.