Multi-configurational electronic structure theory for X-ray spectroscopy

• Applicant: Privatdozent Sergey Bokarev, Ph.D.
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 521855965

The advances in experimental X-ray techniques push forward theoretical developments and give new challenges to meet. Keeping up with the experiment requires both increasing the accuracy and versatility of the computational methods. To study X-ray spectra of transition metal complexes, a multi-configurational protocol based on the restricted active space self-consistent field (RASSCF) method has proven its efficiency. However, during the last decade, novel methods, such as the second-generation density matrix renormalization group or multi-configurational pair-density functional theory, were developed that allowed including larger portions of static and dynamic electron correlation. The adaptation of these methods to core-level calculations and their validation for a range of applications, as well as the implementation of some general methodological aspects, is the subject of the present proposal.

• DFG Programme: Research Grants