Kieron BurkeProfessor, Heretical Physical and Computational Chemistry |
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Research Interests |
electronic structure, nanoscience, quantum chemistry, solid-state physics, surfaces, strong field physics, attoascience, atomic physics, materials science | |
| URL | group webpage | |
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Academic Distinctions |
Fellow of the American Physical Society, 2007. Susman Award for Teaching, Rutgers, 2006. Faculty of Arts and Sciences Award for Distinguished Contributions to Undergraduate Education, Rutgers University, 2003. Board of Trustees Fellowship for Scholarly Excellence, Rutgers University, 2002. International Journal of Quantum Chemistry Young Investigator Award, 2000. |
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| Appointments |
Postdoctoral/ Supercomputer fellow, Physics Department, Rutgers University, 1989-1991 Research Associate, Physics Department, Indiana University, 1991-1993 Research Scientist, Physics Department, Tulane University, 1993-1996 |
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Research Abstract |
We are a small interdisciplinary group of research chemists and physicists, dedicated to spreading the use of density functional theory (DFT) throughout the known universe, but particularly in chemistry, physics, materials science, and nanoscience. This theory had such impact in chemistry that its originators were awarded the 1998 Nobel Prize. By making calculations much faster than with traditional ab initio methods, larger and more interesting systems can now be studied. We mostly develop methodology, but also collaborate with excellent groups both within and beyond UCI on novel applications. Much of our work is done by thinking, fooling around with pencil and paper, and running small calculations on computers. We have found that this is best done on the beach, although sand and seawater can really mess up your laptop. While our research gets published in all the top journals, our most important product is our students, ranging from undergraduates to postdocs, who spread the word in their successful careers. Some recent and ongoing projects include: Electron-molecule scattering using time-dependent density functional theory (TDDFT). Recent experiments on the cleaving of DNA by low-energy electron scattering have generated intense interest, and accurate quantum calculations are needed to understand this phenomenon. However, traditional quantum chemical methods are so computationally expensive that only a single base can be treated. We are in the middle of a major project to extract scattering information from molecules using TDDFT. Atoms and molecules in strong laser fields. Recent developments in laser technology have made put the dream of selectively making and breaking bonds using designer laser pulses (quantum control) highly attractive and extremely important. But only TDDFT will allow computation for more than a few electrons. Transport through single organic molecules. The national nanoinitiative includes the goal of going beyond Si chip technology, and possibly using single organic molecules as components in circuits, thereby circumventing the end of Moore's law. Given the large variety of possible systems and the number of relevant atoms, a reliable DFT theory of transport is being sought and developed. |
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| Publications |
Representative Publications: The quantum defect: the true measure of time-dependent density-functional results for atoms. van Faassen M, Burke K J. Chem. Phys. 2006, 124, 094102. Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metals. Scherz A, Gross EKU, Appel H, Sorg C, Baberschke K, Wende H, Burke K Phys. Rev. Lett. 2005, 95, 253006. Self-interaction errors in density functional calculations of electronic transport. Toher C, Filippetti A, Sanvito S, Burke K Phys. Rev. Lett. 2005, 95, 146402. Density Functional Theory of the Electrical Conductivity of Molecular Devices. Burke K, Car R, Gebauer R Phys. Rev. Lett. 2005, 94, 146803. Rydberg transition frequencies from the Local Density Approximation. Wasserman A, Burke K Phys. Rev. Lett. 2005, 95, 163006. Continuum states from Time-dependent Density Functional Theory. Wasserman A, Maitra NT, Burke K J. Chem. Phys. 2005, 122, 144103. |
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| Other Experience |
Professor Rutgers 1996—2006 |
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| Link to this profile | http://www.faculty.uci.edu/profile.cfm?faculty_id=5347 | |
| Last updated | 12/20/2007 | |
