Electronic Structure of Condensed Matter

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This work includes the development of computational methods for studying the electronic states in condensed matter and to carry out calculations for real solids and liquids. This is part of a long-range program to understand and predict physical properties of condensed matter from the fundamental equations for the electrons and nuclei. The work will lead to timely advances based upon recent developments in the field, making use of ideas and computational methods built up by the authors and co-workers, in particular, quantum Monte Carlo and density functional techniques. The former can in principle calculate exact properties of many-body systems, but its applications to condensed matter have been thus far limited. The latter is simpler and is accurate for the ground state properties of certain classes of materials. The main thrust of the proposal is to combine these two complementary approaches to enhance both the scope of the methods and their accuracies. An integral part of the program is to apply the developments to problems with direct connections to experimental physics and materials science--both to test the methods and to understand and predict experimentally relevant properties. Examples include properties of new materials such as superlattices, liquid and amorphous systems, and correlated electronic states in magnetic insulators, heavy fermion systems, and the new oxide superconductors.//