Theory of Density Functionals and Pseudopotentials and their Application to Condensed Matter Systems

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9614040 Kleinman This grant supports theoretical work on a variety of condensed matter systems incorporating both improved analytical approximations as well better computational techniques. The physical phenomena under investigation include: response of Mg lattice parameters to pressure, crack propagation as a function of applied strain in Si using an almost first-principle calculation of internal forces and electronic energy levels in a ferro-para-ferro magnetic sandwich using a highly effective pseudopotential for transition metals developed earlier by the PI. Finally there is a project to study magnetism in thin films and at a surface using sophisticated electronic structure calculations. %%% The research of this senior PI has been for a long time geared towards improving both the conceptual and computational foundations of electronic structure calculations. In the current grant the program continues with special emphasis on magnetism and on the details of failure mechanisms in metals. All of these projects involve state of the art techniques and attempt to remove the current disagreements between theory and experiments. How does one understand the terminal velocity of a crack as it propagates through a metal? When is a thin film of a transition metal, which is magnetic in bulk, remains magnetic when put on top of a noble metal as a film? ***