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Theory and Computation

Contact: Mark Hybertsen

Advances in theory, numerical algorithms and computational capabilities have enabled an unprecedented opportunity for fundamental understanding of the structure and functional characteristics of materials.  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, supporting active engagement in research directed to fundamental understanding of phenomena in each of the CFN science themes as well as research that advances materials theory capabilities. 
Exemplary scientific questions and lines of inquiry from recent research illustrate the scope of the group:

  • What are the principals that regulate the “inverse design” of nanoscale building blocks to assure assembly of a target mesoscale architecture? 
  • What are the design rules that govern electronic transport at the scale of individual organic molecules?
  • Establish Density Functional Theory based techniques to accurately describe charge localization and optical spectra in conducting organic polymers.
  • What is the interplay between chemically specific interactions and non-specific Van der Waals interactions in the binding of molecules to metal nanoparticles?
  • Extending many-body perturbation theory to treat electron correlation in bonding more accurately and with methods that allow treatment of model structures in catalysis.
  • What are the key structural motifs at the interface between water and semiconductor alloy materials that enable efficient photocatalytic water oxidation?
  • Modeling catalytically active metal nanoparticle structures on mixed oxide supports to establish active sites and reaction pathways.