Physical properties of advanced materials-from the atom to large-scale structures

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The general goal of this research proposal is to understand how the atomic-scale structure affects the properties of materials on a larger scale. Because the symmetry of the systems we investigate is low, the traditional tools of solid-state physics can no longer be used or lack the accuracy needed for realistic systems to be dealt with. We thus resort to a variety of computational schemes capable of reproducing the relevant physics of the materials we are interested in, including molecular dynamics, electronic structure methods, Monte Carlo, etc. Computational methods, combined with rapid advances in computer hardware and algorithmics, have reached a state of maturity such that many problems can now be realistically dealt with. Among the problems we will investigate: