Currently our focus is on development and parametrization of accurate molecular mechanics force fields and on a Car-Parrinello ab initio MD code using real space discretization.

Real Space DFT Code

The aim of the RSDFT project is to perform standard Kohn-Sham-DFT calculations and molecular dynamics simulations by using real space discretized wavefunctions (ψ(r)) and densities (ρ(r)) within the Car-Parrinello (CPMD) approach. (read more)

Molecular Mechanics Force Fields

Our approach towards classical MD is to have highly specific FFs that are fit to ab-initio reference data of molecular fragments typically found in MOFs. To this end, we go beyond the point charge approach and implement fluctuating charge models to yield more accurate representations of the electrostatic interactions in our models. (read more)