In order to understand processes at different levels of
resolution: electronic, atomistic, nano, meso- and macroscopic,
materials research has to make use of a variety of
simulation and computational methods.
The Nanomaterials Team is working to develop a new generation
of materials research computing algorithms that bridges a wide range
of distance and time scales.
It is important not only to develop efficient, accurate tools for
research at a particular level of resolution but to facilitate
exchange of information through all levels.
In the direction of decreasing resolution, information from ab initio
quantum and DFT methods will be used to develop effective Hamiltonians
for use in force field and phenomenological models. In the direciton
of increasing resolution the methodology will expedite effective
embeddings, boundary conditions and simulation environments (baths).
The goal is to overcome the limitations of particular methods and
enable easy access to alternative approaches.