Computational Methods
Molecular simulation is computationally intensive. Notwithstanding great advances in computer technology, one eventually always runs into limits of feasible system size and simulation time. Historically, much effort has been expended to develop more efficient methods to calculate interesting material properties. With the ongoing discovery of fascinating phenomena, such as self-assembling nano-materials and complex bio-machinery, this is of course a never-ending race.
A principal aim of our research is to employ and develop more efficient methods to compute free energy barriers for rare event processes, transitions and reactions, for example by the metadynamics method. A second aim is to employ and develop path-sampling methods for the study of complex kinetic processes. A third aim is to bridge between different time and length scales by means of multiscale methods.