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The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion and 16 waters. The average dipole moment of strongly polarized hydrated water molecules in the first solvation shell of the hexa-hydrate aluminum ion was found to be 5.02 Debye. The deprotonated hexa-hydrate complex evolves into a tetra-coordinated aluminate ion with two water molecules in the second solvation shell forming hydrogen bonds to the hydroxyl groups in agreement with the observed coordination., Comment: 12 pages in Elsevier LaTeX, 5 figures in Postscript, 2 last figures are in color, submitted to Chemical Physics Letters

We review an ensemble density functional approach to spin-polarized inhomogeneous quantum Hall systems. Recent work on generalizations to include spin degrees of freedom is summarized at the end of the manuscript., Comment: 16 pages plenum.tex (style file enclosed), 5 embedded encapsulated Postscript figures. To be published in `Electronic Density Functional Theory', eds. M.P. Das, G. Vignale, and J.F. Dobson (Plenum). Revised version with clearer figures and MUCH smaller figure files. Uses rotate.tex together with dvips

We have developed an ensemble density functional theory which includes spin degrees of freedom for nonuniform quantum Hall systems. We have applied this theory using a local-spin-density approximation to study the edge reconstruction of parabolically confined quantum dots. For a Zeeman splitting below a certain critical value, the edge of completely polarized maximum density droplet reconstructs into a spin-unpolarized structure. For larger Zeeman splittings, the edge remains polarized and develops an exchange hole., Comment: 16 pages RevTex, 8 encapsulated Postscript figures. Submitted to Phys. Rev. B

The fractional quantum Hall effect (FQHE) occurs at certain magnetic field strengths B*(n) in a two-dimensional electron gas of density n at strong magnetic fields perpendicular to the plane of the electron gas. At these magnetic fields strengths, the system is incompressible, i.e., there is a finite cost in energy for creating charge density fluctuations in the bulk, while the boundary of the electron gas has gapless modes of density waves. The bulk energy gap arises because of the strong electron-electron interactions. While there are very good models for infinite homogeneous systems and for the gapless excitations of the boundary of the electron gas, computational methods to accurately model finite, inhomogeneous systems with more then about ten electrons have not been available until very recently. We will here review an ensemble density functional approach to studying the ground state of large inhomogeneous spin polarized FQHE systems., Comment: 23 pages (revtex), 6 Postscript figures. To be published in Int. J. Quant. Chem. (invited talk at the 1996 Sanibel Symposium)

We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with semiclassical and Hartree-Fock calculations, and with small system numerical diagonalizations. This establishes the usefulness of density functional theory to study the fractional quantum Hall effect, which opens up the possibility of studying inhomegeneous systems with many more electrons than has heretofore been possible., Comment: Improved discussion of ensemble density functional theory. 4 pages plus 3 postscript figures, uses latex with revtex. Contact mdj@physics.ucf.edu