Kathie E. Newman
Theoretical Condensed Matter Physics
Professor Newman is interested in complex materials. Examples include alloy systems such as lattice-mismatched semiconductors and Au-Ge eutectics; Au-Ge clusters; Compounds with Au, Ge, and other elements; and Ice in all of its forms. Computational tools used include density functional theory as implemented using the SIESTA code and simulations using molecular dynamics. From physics theory, she uses statistical mechanics, mathematical physics, and traditional condensed matter theory. Currently she is working with a student and Prof. J.D. Gezelter from Chemistry and Biochemistry on dielectric theory for quadrupolar fluids.
M. Lamichhane, J. D. Gezelter, and K.E. Newman, “Real Space Electrostatics for Multipoles: I. Development of Methods,” J. Chem. Phys. 141, 134109 (2014).
M. Lamichhane, K.E. Newman, and J. D. Gezelter, “Real Space Electrostatics for Multipole. II. Comparisons with the Ewald Sum,” J. Chem. Phys. 141, 134110 (2014).
H. A. Fox, K. E. Newman, W. F. Schneider, and S. A. Corcelli, “Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding,” J. Chem. Theory Comput. 6, 499-507 (2010).