Large Scale Simulations of Strongly Correlated Electrons in Realistic Materials

一系列涉及新颖和专题材料的项目 包括新的高温超导体，重费米子 材料（包括奇异的重费米子超导体）， 并提出了过渡金属及其化合物。 具体来说，提出了一个新的投机模型来解释 在高温下出现的反常超导性 超导体和一些重费米子材料及其效应 磁/近藤杂质对无序诱导弱 本地化将被参数化、测试并用于计算 第一性原理的过渡金属相图。 基本问题是准确计算各种物理量 这些材料的特性。 然而，电子 这些材料中的相关性使得这很困难。 克服 这些问题是现有技术的新组合， 量子蒙特卡罗，局域密度近似，和自 一致的微扰理论，以及产生新的 技术将被使用。 这些技术在计算上 由于最近的紧张局势， 计算机技术的进步。

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.