Electronic Structure of Condensed Matter

这项工作包括发展研究凝聚态电子态的计算方法，以及对真实固体和液体进行计算。这是一个长期计划的一部分，目的是从电子和原子核的基本方程了解和预测凝聚态物质的物理性质。这项工作将根据该领域的最新发展，利用作者和同事建立的想法和计算方法，特别是量子蒙特卡罗和密度泛函技术，及时取得进展。前者原则上可以计算多体系统的精确性质，但到目前为止，它在凝聚态物质中的应用有限。后者更简单，对于某些类别的材料的基态性质是准确的。该提案的主旨是将这两种相辅相成的方法结合起来，以提高方法的范围和准确性。该计划的一个组成部分是将发展应用于与实验物理和材料科学有直接联系的问题--既测试方法，理解和预测实验相关的性质。例子包括新材料的性质，如超晶格、液体和非晶态系统，以及磁性绝缘体、重费米子系统和新型氧化物超导体中的相关电子态。

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.//