Center for Functional Nanomaterials Theory and Computation Group

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Workshop Announcement

We are hosting a training workshop aimed at students and junior researchers, Nov 3-7, 2014. Please find more information here.

Our group maintains a Computer Cluster with advanced scientific software as part of CFN user facility.

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.

Frequently asked questions.

Group Members


  • Mark Hybertsen, Group Leader, Electronic structure methods; atomic scale structure, electronic states and optical properties of nanostructures.
  • Ping Liu, (joint appointment with BNL Chemistry) Atomic scale structure and reactivity of surfaces and nanostructures; heterogeneous catalytic processes; microkinetic modeling.
  • 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


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