Jackson, Koblar

• Universality in Size-driven evolution towards metallicity, Julius Jellinek and Koblar A. Jackson, Nanoscale 10, 17534 (2018). DOI: 10.1039/c8nr06307a
• On the question of the total energy in the Fermi- Löwdin orbital self-interaction correction method. Kushantha P. K. Withanage, Kai Trepte, Juan E. Peralta, Tunna Baruah, Rajendra Zope, and Koblar A. Jackson, J. Chem. Theory Comput. 14, 4122 (2018).
• Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li – Kr. D-y. Kao, K. Withanage, T. Hahn, J. Batool, J. Kortus, and K. Jackson, J. Chem. Phys. 147, 164107 (2017).
• Si clusters are more metallic than bulk Si. K. Jackson and J. Jellinek, J. Chem. Phys. 145, 244302 (2016).
• Investigating the metallic behavior of Na clusters using site specific polarizabilities. L. Ma, K. A. Jackson, J. Wang, M. Horoi and J. Jellinek, Phys. Rev. B 89, 035429 (2014).
• Unraveling the shape transition in silicon clusters, K. Jackson, M. Horoi, I. Chaudhuri, Th. Frauenheim and A. A. Shvartsburg, Phys. Rev. Lett. 93, 013401 (2004).
• Scanning the potential energy surface of iron clusters: A novel search strategy. P. Bobadova-Parvanova, K. A. Jackson, S. Srinivas, M. Horoi, C. Köhler and G. Seifert, J. Chem. Phys. 116, 3576 (2002).
• Sharp Rigid to Floppy Phase Transition Induced by Dangling Ends in a Network Glass. Y. Wang, J. Wells, D. G. Georgiev, P. Boolchand, K. Jackson and M. Micoulaut, Phys. Rev. Lett. 87, 5503 (2001).
• Chemistry inside a Cage: Electronic States of Group-IV Endohedral Atoms in C28, K. Jackson, E. Kaxiras and M. R. Pederson, Phys. Rev. B 48, 17556 (1993).
• Atoms, Molecules Solids and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation, J.P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
• Variational Mesh for Quantum-Mechanical Simulations, M. R. Pederson and K. A. Jackson, Phys. Rev. B 41, 7453 (1990).

• Ph.D., Physics, University of Wisconsin, 1988
• B.S., Physics, Northwestern University, 1980

• Electronic structure studies of materials
• Structure and properties of atomic clusters
  

Research Projects

​In many materials, the nature of the atomic bonding does not follow simple, well-established chemical rules. For example, the regular arrangement of the atoms in a crystal is broken by the presence of a surface. In most cases, the atoms at the surface relax away from their “ideal” positions and this “reconstruction” can have important implications for surface properties. In a similar way, the bonding in atomic clusters, small collections containing tens to hundreds of atoms, is generally quite different from the ideal bonding represented in bulk solids. Clusters can be thought of as being made up of atoms that are either on or very near to the cluster surface. The properties of clusters are therefore very different from those of corresponding bulk solids and can be very sensitive to cluster size. In our research, we use accurate, first-principles electronic structure methods (density functional theory) to investigate the structure and properties of atomic clusters. We have developed novel techniques for finding the optimal arrangements of the atoms in a cluster of given size. Much of our current work is devoted to investigating the dielectric response of clusters, e.g. what clusters can be thought of as “metallic” and what can be thought of as insulating or semiconducting? Our calculations make use of a large cluster of workstations at CMU. Funding for our work comes from NSF, DoE, and CMU.