Large Scale Simulations of Strongly Correlated Electrons in Realistic Materials

提出了包括新型高温超导体、重费米子材料(包括奇异的重费米子超导体)和过渡金属及其化合物在内的一系列新的热门材料。具体地说，提出了一个新的推测模型，用于解释高温超导体和一些重费米子材料中出现的反常超导电性，以及磁/近藤杂质对无序诱导的弱局域化的影响，该模型将被参数化、检验并用于从第一原理计算过渡金属的相图。基本问题是准确计算这些材料的各种物理性质。然而，这些材料中的电子关联使这一点变得困难。为了克服这些问题，将使用现有技术的新组合，如量子蒙特卡罗、局部密度近似和自洽微扰理论，以及生成新技术。这些技术是计算密集型的，由于计算机技术的最新进步，现在才有可能实现。

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.