Theoretical chemistry is a diverse field of science that pursues understanding through the design of computer models of chemical processes. The research field has a long history at Uppsala University, originally founded by Per-Olov Löwdin in 1955. He was one of the leading theoretical chemists in the world and to honor his memory, prominent scientists are invited to give the prestigious Löwdin lectures. Theoretical chemistry is currently comprised of a number of groups, all focusing on related research topics.
Electronic structure calculations and modelling of electronic structure theory plays a central role in our research projects. The structure and properties of molecules are calculated with the help of powerful computers and advanced calculation programs. Current applications include properties of chemiluminescent molecules (molecules that generate light), photochemistry, radicals, reactions in enzymatic and biomimetic systems, and modelling of X-ray processes. Development of new electronic structure models and computer programs are focused on multi-configurational wave function theory, which is especially designed to accurately describe chemical reactions and molecules in excited states. The implementations of new methods is primarily done in the software package Molcas.
Methods are also applied to analyze and implement better computational tools and techniques for quantum molecular dynamics. For an accurate description of the underlying chemistry and physics for all realistic problems, inclusion of quantum effects, both for the electrons and the nuclei, are essential. The emphasis of my research is on efficiency, accuracy and control of the errors caused by different approximations in the modelling and numerical realization of the underlying algorithms, and application on realistic chemical problems.
Our research spans a wide range of specializations, all of which relate to increasing our understanding chemical processes relevant for the future technological development.