PhD. University of California, San Diego 1985 BS. University of Iceland 1980

The rapid advance in computers continues to open up new and exciting research possibilities in computational science. In the Jonsson group, theoretical methods are being developed and applied to computational studies of condensed matter to learn about the properties of liquids, crystals and amorphous solids in terms of the electronic wavefunctions and the atomic ordering and dynamics. Surfaces and interfaces have been a particular focus including the interaction of atoms and molecules with surfaces of solids.

G. Henkelman, A. Arnaldsson and H. Jónsson, `Theoretical calculations of CH4 and H2 associative desorption from Ni(111): could subsurface hydrogen play an important role?', J. Chem. Phys., vol. 124, p. 044706 (2006). G. Henkelman, A. Arnaldsson and H. Jónsson, `A fast and robust algorithm for Bader decomposition of charge density', Comp. Mat. Sci. 36, 354 (2006). E. R. Batista, P. Ayotte, A. Bilic, B. D. Kay and H. Jónsson, `What Determines the Sticking Probability of Water Molecules on Ice?', Phys. Rev. Letters, vol. 95, 223201 L. Xu, G. Henkelman, C. T. Campbell and H. Jónsson, `Small Pd clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface', Phys. Rev. Letters, vol 95, page 146103 (2005). R. M. Van Ginhoven, L. R. Corrales and H. Jónsson, `Silica glass structure generation for

ab initio calculations', Phys. Rev. B vol. 71, 024208 (2005).