Electronic Structure and Properties of Bulk Solids and Surfaces

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Research will be undertaken in order to develop new theoretical and computational techniques and software for determining the structural, electronic and magnetic properties of bulk solids, surfaces and interfaces. Specific projects include (1) the development of fully relativistic moment polarized thin film Full Potential Linearized Augmented Plane Wave method and software for carrying out relativistic studies of magnetism, magnetic anisotropy and magneto-optical studies on surfaces and interfaces; (2) methods for calculating forces acting on atoms using the techniques developed in (1); (3) the development of the density functional coupled channel equation approach into a sophisticated computational method which can be used efficiently as the starting point for the next steps in solving the many-body problem with other techniques (including the quantum Monte Carlo method). Unique features of (3) include the ability to solve the energy band problem in more than three-dimensions which may be useful in describing quasi-crystals. %%% Continued research will be done on the magnetic properties of bulk, surface and interfacial magnetism based on calculations of the electronic structure. Additional work will be done on the development of computational techniques which will facilitate the efficient and accurate calculations of these properties. The group at Northwestern is one of the international leaders doing this type of work.