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Bremen Center for Computational Materials Science

Bremen Center for Computational Materials Science

  • Schematic figure showing charge dynamics on hybrid interfaces

    Lichtangeregte Elektrondynamik

    an einem Hybridinterface

    © Thomas Frauenheim
  • Schematic figure showing spin-light interaction

    Spin-Licht-Wechselwirkung

    in magnetischen 2D-Materialien

    © Thomas Frauenheim

The Bremen Center for Computational Materials Science (BCCMS) is an interdisciplinary research center of the science and engineering faculties at the University of Bremen (UB). The major research focus is related to fundamental and applied topics in Computational Materials Science.

By using state-of-the art multiscale methods ranging from atomistic quantum mechanics over coarse-graining approaches up to micro- and macroscopic continuum theory, we particularly deal with problems related to the structural design of complex materials in order to develop novel functional materials and devices in close cooperation with experimental and industrial partners.

Research highlights

TOC-Picture
© APS

Toward a Complete Theory of Crystal Vibrations: Viewpoint on Phys. Rev. X 13, 031026 (2023)

Jan Berges

Physics 16, 151 (2023)

Although a crystal is a highly ordered structure, it is never at rest: its atoms are constantly vibrating about their equilibrium positions—even down to zero temperature. Such vibrations are called phonons, and their interaction with the electrons that hold the…

Density functional theory study of hydrophobic zeolites for the removal of triclosan from aqueous solution

Michael Fischer

Environ. Sci.: Adv. 2, 1082-1098 (2023)

The chlorinated biphenyl ether triclosan (TCS), used as a disinfectant in health care settings and in various personal care products, is an emerging organic contaminant of significant concern. Adsorption-based methods have been proposed as…

TOC-Bild
© ACS Publications

Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States

Wenbo Sun, Guozheng Fan, Tammo van der Heide, Adam McSloy, Thomas Frauenheim, and Bálint Aradi

J. Chem. Theory Comput. 19, 13 (2023)

Density functional tight binding (DFTB) is an approximate density functional based quantum chemical simulation method with low computational cost. In order to…

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News

BCCMS Event - Summer 2023

Prof. Michael Sentef introduces his area of research

BCCMS Event - Christmas 2022

Activities in quantum technology and quantum materials

More than €500,000 for AI Research with Quantum Systems

Machine learning and artificial-intelligence (AI) methods are now used in many areas of life. Two projects at the university’s Institut für Theoretische Physik are researching machine learning with quantum systems and quantum photonics. They are now receiving more than €500,000 in funding.

Further…

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