CAREER: Optical and Photoemission Spectroscopy of Bulk and Interfaces of Correlated Materials

技术概述：该职业奖支持理论和计算研究和教育，旨在预测强电子相关性起重要作用的新材料的特性。人们对贵金属和半导体等简单材料有了牢固的认识，它们的许多性质可以通过基于密度泛函理论的电子结构方法来预测。在部分占据d和f壳层的材料中，强库仑斥力倾向于局部化电子，导致高温超导、巨磁阻、异常的光学和直流电导率以及大热电系数等不寻常现象。这些现象是由电子的集体相关行为引起的，目前的电子结构方法无法捕捉到这些现象。强相关材料对控制参数的微小变化的敏感性导致了大的响应，这使得它们的研究具有挑战性，它们的应用前景特别令人兴奋。该项目将专注于利用多体计算方法结合密度泛函理论，将相关电子材料的实验与理论建模联系起来。受多体方法（如动力平均场理论及其簇扩展）最新进展的鼓舞，PI旨在开发从头计算方法来计算各种光谱，包括强相关材料的光谱学，输运性质和光发射光谱。PI将开发新的算法和计算工具来研究近藤效应和磁性之间的竞争，以及有限温度下磁性和超导性之间的相互作用。这些方法将被加强到研究强相关材料界面上的相关效应，例如莫特绝缘体和铁电体的界面。该项目将通过将本科生和研究生密集地整合到研究工作中来促进教学、培训和学习。PI将开发研究生和本科生的计算物理课程，以及每年为高中生开设为期两周的暑期研究项目。课程开发的材料将通过互联网和一本书提供给更广泛的社区。凝聚态物理中的计算方法和模拟？是PI写的。夏季研究项目将把高中生带入当今的材料科学和工程世界，特别强调那些传统上在科学领域代表性不足的群体的学生。这项外展工作旨在培养高中和本科课堂对现代计算材料科学的欣赏，以期培养更具科学素养的公众。非技术总结：该职业奖支持理论和计算研究和教育，将开发新的理论和计算工具来预测复杂材料和新的人工结构材料的性能。这项研究的重点是一类材料，在这些材料中，电子之间的相互作用很强，导致它们的运动和不寻常的特性之间存在相关性，而这些特性超出了标准教科书的范式。π吗?S的方法建立在当前强大理论的成功基础上，如密度泛函理论，并增加了包含许多粒子的系统的量子力学理论的进展。混合方法比单独使用任何一种方法都更强大，并将用于研究复杂材料，许多材料在电子水平上表现出激烈的竞争，以成为磁铁，不寻常的绝缘体，超导体等。这项研究有助于发现具有不同寻常特性的新材料，这些新材料阐明了材料和物质的基本性质，并可能形成未来技术的基础。这项研究可能是朝着利用计算机设计具有理想性能的新材料迈出的重要一步，而且只需要了解组成原子的身份。计算方法将被实施，以允许非专家探索材料，并将免费提供给互联网社区。该项目将通过将本科生和研究生密集地整合到研究工作中来促进教学、培训和学习。PI将开发研究生和本科生的计算物理课程，以及每年为高中生开设为期两周的暑期研究项目。课程开发的材料将通过互联网和一本书提供给更广泛的社区。凝聚态物理中的计算方法和模拟？是PI写的。夏季研究项目将把高中生带入当今的材料科学和工程世界，特别强调那些传统上在科学领域代表性不足的群体的学生。这项外展工作旨在培养高中和本科课堂对现代计算材料科学的欣赏，以期培养更具科学素养的公众。

TECHNICAL SUMMARY:This CAREER award supports theoretical and computational research and education seeking to predict the properties of new materials where strong electronic correlations play an important role. There is a firm understanding of simple materials such as noble metals and semiconductors and many of their properties can be predicted by electronic structure methods based on Density Functional Theory. In materials with partially occupied d and f shells, strong Coulomb repulsion tends to localize electrons leading to unusual phenomena such as high temperature superconductivity, colossal magnetoresistance, anomalous optical and dc conductivities and large thermoelectric coefficients. These phenomena result from collective correlated behavior of electrons and are not captured by present day electronic structure methods. The sensitivity of strongly correlated materials to small changes in control parameters resulting in large responses makes their study challenging, and the prospects for their application particularly exciting.The PI will focus on connecting experiments on correlated electron materials with theoretical modeling using many-body computational methods combined with Density Functional Theory. Encouraged by recent advances in many-body methods, such as Dynamical Mean Field Theory and its cluster extensions, the PI aims to develop ab initio computational methods to compute various spectroscopies including optical spectroscopy, transport properties and photoemission spectroscopy of strongly correlated materials. The PI will develop new algorithms and computational tools to study the competition between the Kondo effect and magnetism, and the interplay between magnetism and superconductivity at finite temperature. These methods will be enhanced to study correlation effects at interfaces of strongly correlated materials, for example an interface of a Mott insulator and a ferroelectric.This project will promote teaching, training and learning via intensive integration of undergraduate and graduate students into the research effort. The PI will develop a graduate and undergraduate course on computational physics as well as yearly two-week summer research programs for high school students. Materials from course development will be made available to the broader community through the internet and a book ?Computational Methods and Simulations in Condensed Matter Physics? being written by the PI. The summer research program will bring high-school students into today's world of materials science and engineering with special emphasis on targeting students who are members of traditionally underrepresented groups in science. This outreach effort aims to nurture an appreciation of modern computational materials science in high-school and undergraduate classrooms with a view towards creating a more scientifically literate general public.NON-TECHNICAL SUMMARY:This CAREER award supports theoretical and computational research and education that will develop new theoretical and computational tools to predict properties of complex materials and new artificially structured materials. The research focuses on a class of materials in which electrons interact strongly with each other giving rise to correlations in their motions and unusual properties that lie outside the standard textbook paradigms. The PI?s approach builds on the successes of current powerful theories, like density functional theory, and adds advances from the quantum mechanical theory of systems containing many particles. The hybrid approach is more powerful than either approach alone and will be used to study complex materials, many displaying a fierce competition at the level of electrons to become magnets, unusual insulators, superconductors, and more. The research contributes to the discovery of new materials with unusual properties that illuminate the fundamental nature of materials and matter and that may form the foundations of future technologies. The research may be important step toward being able to design new materials with desired properties using computers and starting only from knowledge of the identity of the constituent atoms. Computational approaches will be implemented to allow materials exploration by non-experts and will be made freely available to the Internet community. This project will promote teaching, training and learning via intensive integration of undergraduate and graduate students into the research effort. The PI will develop a graduate and undergraduate course on computational physics as well as yearly two-week summer research programs for high school students. Materials from course development will be made available to the broader community through the internet and a book ?Computational Methods and Simulations in Condensed Matter Physics? being written by the PI. The summer research program will bring high-school students into today's world of materials science and engineering with special emphasis on targeting students who are members of traditionally underrepresented groups in science. This outreach effort aims to nurture an appreciation of modern computational materials science in high-school and undergraduate classrooms with a view towards creating a more scientifically literate general public.