Research projects in Lindh Group
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. 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 OpenMolcas.
Methods are also applied to analyse 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 realisation of the underlying algorithms, and application on realistic chemical problems.
Our research spans a wide range of specialisations, all of which relate to increasing our understanding chemical processes relevant for the future technological development.
OpenMolcas
OpenMolcas is a quantum chemistry computer software for multi-configurational wave functions originally developed at the University of Lund in the 1990s. Today it is an international software project with contributions from more than 10 international research groups. The software package has still focus on a multi-configurational wave function model, where the aim is to be able to simulate the chemical processes, such as X-ray spectroscopy, photochemistry, photo-physics, etc. as accurate as possible. The software package is able to describe the molecular dynamics for both adiabatic and non-adiabatic chemical processes.
