Theory of Magnetic Materials

磁性材料理论-本项目的目标是 研究能级，波函数，并导出 从两个角度讨论固体中电子的性质。密度 泛函理论是目前大多数计算的基础。 固体的电子结构从一个单粒子点 风景 改进的计算技术的发展是 建议，然后将其应用于一系列系统， 特别感兴趣，包括过渡金属和高Tc 超导体 另一种观点涉及这样的系统， 电子-电子相互作用很强，所以单电子- 电子图像不足以描述电子 行为 该项目旨在寻找和解释准确的 有限簇上的多体问题的解，以及 随后将这些结果推广到更大系统。 %%% 固体的电子结构决定了几乎所有的 它们的物理特性。 这项建议旨在扩大我们的 有能力用两种方式计算和描述这种结构。 的 测定电子结构最常用的技术 将得到改进，使其适用于 目前棘手。 第二，一类材料， 非常抗拒任何传统的描述（称为“强烈 correlated”）将通过找到very的结构来处理; 这些非常难处理的材料的小簇， 聚类结果作为确定属性的基础， 相应的散装材料。

Theory of Magnetic Materials - The goal of this project is to investigate the energy levels, wave functions, and derived properties of electrons in solids from two points of view. Density functional theory is the basis for most current calculations of the electronic structure of solids from a single-particle point of view. Development of improved computational techniques is proposed, which are then to be applied to a range of systems of special interest, including transition metals and high-Tc superconductors. The alternate viewpoint concerns systems in which the electron-electron interaction is strong, so that the single- electron picture is inadequate for description of the electronic behavior. This project proposes to find and interpret exact solutions of the many-body problem on finite clusters, and subsequently generalize these result to larger systems. %%% The electronic structure of solids determines virtually all of their physical properties. This proposal seeks to extend our ability to calculate and describe this structure in two ways. The most commonly used technique for determining electronic structure will be improved to allow their application to systems which are currently intractable. Secondly, a class of materials which are very resistent to any conventional description (called "strongly correlated") will be treated by finding the structure of very; small clusters of these very difficult materials, and using these cluster results as a basis for determining the properties of the corresponding bulk materials.