Institute for Numerical Simulation
Rheinische Friedrich-Wilhelms-Universität Bonn
maximize

MOLECULAR DYNAMICS AND D.F.T.

OVERVIEW:

We are mainly interested in bridging some gap in multiscale computation which has become more and more investigated in the last decades. Multiscale computation is the sequence of simulations from nanoscale quantum mechanics till macroscopic simulation. This sequence usually consists of electronic structure, molecular dynamics (MD), mesoscopic simulation, quasi-continuum, till FEM/CAD (Finite Element Method/Computer Aided Design). The central component that a user usually wishes to perfection in MD packages is the local forces which are derived from the potential energy. That is because all other parts of MD packets are almost optimal: time integration, atom repositioning, etc. There are numerous empirical potentials including Lennard-Jones, Finnis-Sinclair, ReaxFF(Reactive Force Field), REBO(Reactive Empirical Bond Order) and BOP(Bond Order Potential) among others. Our principal motivations are the following items: Not only we are interested in usual potential energies in standard molecular dynamics but we develop also method to obtain more accurate potential energies. We use different computational tools to compute DFT, MD and FEM applications. Those potentials should come from DFT and they will subsequently be incorporated in MD packages.


GALLERY:

DFT (Germanium/Silicon)
SELF-ASSEMBLY
NANOCOMPOSITE
BENZENE ISOSURFACE

GRAPHENE FRACTURE
GexSi1-x
R.D.F.
POLYMER MATRIX