Center for Functional Nanomaterials Theory and Computation Group

From CFN Theory and Computation Group

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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

Staff

  • 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 Fellows

Research Highlights

Publications

Personal tools