Electronic Structure of Condensed Matter on the CM-5

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Electronic Structure of Condensed Matter - The proposed research is aimed at the development of computational methods for studying electronic states in condensed matter and the use of those methods to study the electronic properties of solids and liquids. The primary techniques to be used are quantum Monte Carlo and density- functional theory. Two primary improvements for QMC are contemplated: finding accurate and efficient representations for the many-electron wave function and development of pseudopotentials suitable for elimination of the effects of core electrons. Such improved QMC techniques can be used to provide an improved exchange-correlation energy for DFT which would include the effects of structural inhomogeneity. These improved DFT methods can then be directly compared to the QMC results for tests of accuracy. When the new DFT methods are tested, they can be used to generate trial functions to make QMC analysis more efficient. This coupling between different computational approaches is seen as central to the proposed research. The potential benefit of using massively- parallel computers on this class of problems will also be investigated. Concurrent with their development, these techniques will be applied to the study of a wide range of condensed systems, ranging from jellium to highly correlated materials %%% The proposed research is part of a long-term effort to understand and to predict the properties of real-world materials. They propose to develop complementary computational methods for determining the electronic structure (and hence the physical properties) of a wide range of solids and liquids. The emphasis is to refine and simplify existing techniques, so that the resulting methods are practical for use on complex materials. This research will include development and evaluation of algorithms for massively parallel computers. As improved computational techniques are developed, they will be applied to problems with direct connections to experimental physics and materials science - both to test the methods and to understand and predict experimentally relevant properties. Such materials as silicon, condensed states of hydrogen metal surfaces, and liquid and amorphous systems will be studied.