QCMD: Molecular Simulations

QCMD: Molecular Simulations

In the group, we use molecular dynamics simulations and modern quantum chemical calculations to investigate electrolyte solutions and solar cell materials.
We work in close collaboration with experimental groups employing x-ray, IR and NMR and time-resolved spectroscopies. Especially, the relation between molecular dynamics and electronic structure changes is explored.

If you are interested in a Master project, Ph.D. studies, or a Post-doc, or if you are in general curious about what we do, do not hesitate to contact us.

Recent research highlights:

Proton transfer reactions
Ultra-fast dynamics
Bond dissociation
Hydrogen-bond dynamics


Hydrogen bonding and electronic structure of liquid solutions

With ab initio molecular dynamics simulations, we explore molecular interaction and dynamics in aqueous solutions and molecular liquids. By simulations of experimentals observables, we can validate the accuracy of the simulations and enrich the interpretation of molecular probes, like infra-red, photo-electron and X-ray spectroscopy. In particular, we are studying the influence of ultra-fast dynamics and hydrogen bonding on electronic properties of solutes.

Accurate simulations of X-ray spectra

Using high-level quantum chemistry, we can perform accurate simulations of static and time-resolved X-ray spectra. We are in particular interested in following changes in the electronic structure due to hydrogen-bond dynamics and excited-state dynamics. Using ab initio multi-configurational wave function methods, we have developed tools to study X-ray spectra of metal complexes in different electronic states, and of molecules evolving in core-excited states.

Solar cells

Solar cell materials seen from a theory perspective

Theoretical simulations are used to resolve mechanistic details in complex energy materials. In close collaboration with experiment groups exploring various solar cell materials, we are studying the influence of dynamics, interfaces and defects on the electronic structure and X-ray spectra. Recent efforts are devoted to a new promising class of materials called leadhalide perovskites. These have show an unprecedented increase in performance but still have severe limitations.


We gratefully acknowledge financial support from the Swedish research council, the Swedish energy agency, Helmholtz Virtual Institute for Dynamic Pathways in Multidimensional Landscapes, and the People Programme (Marie Curie Actions)
of the European Union's Seventh Framework Programme FP7/2007-2013/ under REA grant agreement no.$317127.
The theoretical studies rely on resources provided by the Swedish National Infrastructure for Computing (SNIC) at the Swedish National Supercomputer Center (NSC), the High Performance Computer Center North (HPC2N), and Chalmers Centre for Computational Science and Engineering (C3SE).



Division of Chemical Physics,
Head of division

Richard Thomas
Room C4:3053
Tel: +46 (0)8 553 787 84
E-mail: rdt@fysik.su.se

Point of contact