Advances in Density Functional Theory at solid interfaces

Project Title: Advances in Density Functional Theory at solid interfaces

Principle Investigator: Abdelkader Kara

Project Description:
Research conducted in the Kara group focuses on the study of surface properties (i.e. relaxations, chemisorption, etc.) using first principles electronic structure calculations (Density Functional Theory) to gain fundamental insights into the nature of environmentally-dependent interatomic bonding at interfaces. Current interests center on benchmarking evolving approaches used to complete such computational calculations through investigations of simple probe-molecules and their interactions with well-studied single-crystalline surface facets of many common materials, and predicting novel and/or experimentally produced thin film structures on dissimilar substrates. Applications relevant to ongoing work include, heterogeneous catalysis, energy conversion processes within new battery designs, and charge-transfer effects in organic electronic devices.

Successful applicants interested in conducting summer projects within this group will work closely with graduate student mentors on projects falling under the full-scope of those described above to develop proficiency with DFT-based computational approaches, before engaging in independent projects most likely devoted to (i) integration of a new modeling approach relative to those currently employed within the group, or (ii) exploration of a new system using currently leveraged methods.