Large Scale Simulations of Strongly Correlated Electrons in Realistic Materials

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A series of projects involving novel and topical materials including the new high temperature superconductors, heavy Fermion materials (including the exotic heavy fermion superconductors), and the transition metals and their compounds is proposed. Specifically, a new speculative model proposed to explain the anomalous superconductivity which occurs in the high temperature superconductors and some heavy fermion materials and the effect of magnetic/kondo impurities on disorder-induced weak localization will be parameterized, tested, and used to calculate the phase diagrams of transition metals from first principles. The basic problem is to accurately calculate various physical properties of these materials. However, the electronic correlations in these materials make this difficult. To overcome these problems novel combinations of established techniques like quantum Monte Carlo, the local density approximation, and self- consistent perturbation theories, as well as generating new techniques will be used. These techniques are computationally intense, and implementation is only now possible due to recent advances in computer technology.