Center for Functional Nanomaterials Theory and Computation Group

From CFN Theory and Computation Group

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The Theory and Computation Group supports an open community of staff, partners and users where theory interacts vigorously with experiment to achieve fundamental advances in nanoscience, emphasizing opportunities for impact on future energy needs.

We maintain a Computer Cluster with advanced scientific software as part of CFN user facility.

Feel free to browse, look through some frequently asked questions, or contact one of the group members.

Group Members

Group Leader

Mark Hybertsen: Electronic structure methods; atomic scale structure, electronic states and optical properties of nanostructures.

Scientific Staff

  • Deyu Lu: Electronic structure methods; dispersion interactions; optical properties of nanostructures.
  • Alexei Tkachenko: Soft matter theory and statistical physics; polymer theory; theory of directed assembly.
  • Qin Wu: Density functional theory and quantum chemistry methods; electronic processes in organic materials.

Postdoctoral Research Associates

Research Highlights


Papers listed below by year are (co)authored by our group members. There are also many user-only publications that acknowledge our facility.

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