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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.

Since the mid-90th Frauenheim and his Computational Materials Science - CMS-Group have pioneered the development of the density-functional based tight-binding method (DFTB), which combines the high efficiency of semi-empirical methods with the accuracy of ab initio density-functional theory (DFT). The new implementation of the method, DFTB+ http://www.dftb-plus.info/  as open source code has been introduced in 2006 at the ACS Fall Meeting in San Francisco. From this on more than 3000 licences have been distributed worldwide. In addition the method further became widespread into the physics, chemistry and molecular biophysics communities by incorporation as modules into other commercial and academic atomistic simulation packages, like ADF, Atomistix Toolkit ATK, Gaussian, Materials Studio and the CHARMM-, AMBER- and GROMACS- software packages, as three of the most prominent QM/MM-codes. So to say, DFTB is the most distributed and used software of it´s type, worldwide. Over the past 20 years driven by Frauenheim and his group DFTB has been continuously advanced in the functionality to include open shell capabilities non-collinear magnetism, LDA+U for strongly correlated systems, GW quasi-particle corrections, TD-DFTB in linear response and in the time-domain, the non-equilibrium Green´s-Function implementation for charge transport under open boundary conditions for electronic device simulations  and various QM/MM-coupling schemes to classical force fields for application in molecular biophysics, see http://www.dftb-plus.info

International Collaborations

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

Research Topics

  • Atomistic simulations using density functional besed methods: DFT and DFTB
  • Structural design of complex materials in order to develop novel functional materials 
  • Time-dependent density functional theory: real-time and liear response TD-DFT/DFTB
  • Light-induced phenomea, non-adiabatic MD, Ehrenfest and surface hopping approaches
  • Approximate density functional schemes
  • Nanomaterials, complex surfaces/interfaces, photocatalysis
  • 2D Van der Waals materials and heterostructures
  • DFTB-method and the related DFTB+-software development