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About CMS

Recognizing that the computational approach to answer fundamental questions in life science and design new functional materials is expected to become just as important as experiments in future, University of Bremen has given high strategic priority to the enhanced investment in the necessary computational infrastructure, by founding Bremer Center for Computational Materials Science – BCCMS in April 2006 as interdisciplinary research center of the science and engineering faculties at the University of Bremen.

The Computational Materials Science - CMS-Group headed by Thomas Frauenheim at the Faculty of Physics has strong record in developing and application of electronic structure based methods ranging from ab initio quantum theory towards approximate density functional schemes with the major interest to perform chemically reactive studies on nanomaterials, biosystems and complex surfaces/interfaces. As major label of the group, the DFTB-method and the related DFTB+-software recently has been announced for academic research to the world wide user community, see http://www.dftb-plus.info

International Collaborations

The CMS-Group has international collaborations with leading scientists all over the world.

Research Topics

DFTB+

DFTB+

We develop together with external contributors the DFTB+ code, an implementation of the Density Functional based Tight Binding Method (DFTB) with a lot of useful extensions. The code is freely available for non-commercial purposes. [more...]

Further research topics are:

  • Quantum and atomistic simulations, coarse-graining approaches, micro- and macroscopic continuum theor
  • Structural design of complex materials in order to develop novel functional materials and devices
  • Electronic structure methods
  • Ab initio quantum theory
  • Approximate density functional schemes
  • Nanomaterials, biosystems and complex surfaces/interfaces
  • DFTB-method and the related DFTB+-Software