Theory of Density Functionals and Pseudopotentials and Their Application to Large Condensed Matter Systems

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9313645 Kleinman This proposal concerns a numerical and methodological first principles approach to the calculation of the electronic structure of large unit-cell systems both at zero and finite temperature with a view to finding heats of formation, surface energies, surface magnetism, elastic constants and so on. Specific systems for study include 1) Boron carbides 2) Ge-GaAs interfaces 3) Rh(001) surfaces 4) NaK alloys and 5) Gd(001) surfaces. Work also continues with the development of better pseudopotentials and better density functionals for exchange and correlation - with a specific view to improving descriptions of f-electron states. %%% The work described here is at the cutting edge of the general area of calculating materials propoerties from a first-principles atomistic approach. Metallic and semiconducting systems will be studied as well as the more problematic heavy-metals. The proposal concerns not only sophisticated "number crunching" to get at specific properties of interest such as surface magnetism, melting points of alloys, elastic constants etc., but also the basics of how to do ever more reliable and yet faster calculations. This work is in the top league of computational materials science in this country. ***