Theory and Computation

Contact: Mark Hybertsen

The CFN 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. The staff members in the group have diverse areas of theoretical and phenomenological expertise. They are actively engaged in research directed to fundamental understanding of phenomena in each of the CFN science themes as well as research that advances materials theory capabilities. The staff members have collaborative research with external partners and users, both theoretical and experimental. The facility supports and enables this research by providing computational infrastructure, a suite of multipurpose software tools for materials theory, and methodological and theoretical consultation.

Associated Group Facilities

CFN Computer Cluster

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.
• James Muckerman, (joint appointment with BNL Chemistry) Quantum chemistry methods; homogeneous and heterogeneous catalytic processes.
• Alexei Tkachenko, Soft matter theory and statistical physics; polymer theory; theory of directed assembly.
• Qin Wu, Density functional theory and quantum chemistry methods; electron transfer processes; polymer properties.

 

Postdoctoral Fellows

• Daniel Torres-Rangel, Atomic scale theory and simulation to understand interface structure and catalytic activity.
• Nan Shao, Applicaton of quantum chemistry techniques to understand the electronic and optical properties of organic materials and interfaces.
• Jonathan Halverson, molecular scale and coarse grained simulations to understand phase formation and directed assembly. 

Last Modified: July 2, 2012 June 19, 2012

One of ten national laboratories overseen and primarily funded by the Office of Science of the U.S. Department of Energy (DOE), Brookhaven National Laboratory conducts research in the physical, biomedical, and environmental sciences, as well as in energy technologies and national security. Brookhaven Lab also builds and operates major scientific facilities available to university, industry and government researchers. Brookhaven is operated and managed for DOE's Office of Science by Brookhaven Science Associates, a limited-liability company founded by the Research Foundation for the State University of New York on behalf of Stony Brook University, the largest academic user of Laboratory facilities, and Battelle, a nonprofit, applied science and technology organization.

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