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Accurate Quantum Chemical Methods for Excited Electronic States and Transition-Metal Compounds

Prof. Laura Gagliardi
Prof. Laura Gagliardi
Department of Chemistry
University of Minnesota
Chemistry Building, Room 400
Departmental Colloquium
Coulson Lecture

I will report our latest developments of multireference methods with special focus on multiconfiguration pair-density functional theory (MC-PDFT) [1] and its application to understanding the properties and reactivity of electronically excited states [2] and transition metal-containing systems.[3] MC-PDFT combines mutireference wave functions and density functional theory methods to treat strongly correlated systems. I will illustrate examples of multireference systems, including supported hetero-bimetallic clusters and their properties as catalysts [4] and describe the challenges in modeling them.


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