Simulations of Strongly Correlated Materials

技术概述：该奖项支持涉及大规模并行数值模拟的计算和理论研究和教育，目的是理解强电子相关性发挥重要作用的材料。将开发课件，并分发和记录与研究相关的代码。该项目的主要目标包括：更好地理解非均质性和声子在铜酸盐中的作用。研究了GaMnAs等稀磁半导体中的受挫和非局域关联效应。更好地理解非局域关联在某些重费米子系统中的耗尽和配对问题中的作用。通过传播范例代码来增强研究的影响。继续开发强调计算技术的课件。研究将有国际合作者参与。该项目的产品包括论文、课件和示例代码，将通过网络提供。分布码包括用于解析延拓的最大熵码、动态平均场和动态簇码。通过研究生的支持和通过国际和平协会网站分发的国家科学基金会赞助的教学软件的持续开发，教育被广泛地融入到这个项目中。更多的外展是通过当地的“物理探究”计划完成的，该计划包括在暑期为在职的K-12科学教师进行6周的专业发展。每个由NSF基金资助的研究生在暑假期间都要花两个月的时间做这些项目。这个项目非常成功，因为它不仅提高了我们学生的教学技能和市场化程度，而且对当地学校的科学教学也产生了很大的影响。非技术概述：该奖项支持先进的计算和理论研究，涉及具有不寻常性质的材料所激发的挑战性问题，这些材料被认为是由于电子之间的相互作用比其他材料中的电子更强而产生的。PI将使用具有并行体系结构的计算机并开发新的算法，旨在了解超导是如何在高温超导体中出现的；如何提高稀磁半导体上出现磁性的最高温度；以及电子-电子相互作用如何导致重费米子材料中物质的竞争电子态。超导是一种物质的电子态，电荷可以在其中无阻力地流动。这些问题涉及对电子-电子相互作用在复杂材料性质中的作用的基本理解和潜在的技术应用、诊断医学和未来的自旋电子器件，这些自旋电子器件不仅利用电子的电荷，而且还利用电子的另一种基本量子力学性质--它的自旋。潜在的应用可能会产生很大的影响，从信息技术和网络基础设施到消费电子产品到国防，都在未来。这项研究有助于为实现这些目标奠定智力基础，从而有助于保持美国的竞争力。这项研究还通过分发研究结果的代码，为更广泛的材料研究界的网络基础设施做出贡献。通过研究生的支持和通过国际和平协会网站分发的国家科学基金会赞助的教学软件的持续开发，教育被广泛地融入到这个项目中。更多的外展是通过当地的“物理探究”计划完成的，该计划包括在暑期为在职的K-12科学教师进行6周的专业发展。每个由NSF基金资助的研究生在暑假期间都要花两个月的时间做这些项目。这个项目非常成功，因为它不仅提高了我们学生的教学技能和市场化程度，而且对当地学校的科学教学也产生了很大的影响。

TECHNICAL SUMMARY:This award supports computational and theoretical research and education involving massively parallel numerical simulations with an aim to understand materials where strong electronic correlations play an important role. Courseware will be developed and research related codes will be disseminated and documented. The PI will continue developing cluster mean field techniques with a focus on inhomogeneity and phonons in strongly correlated systems, the effect of spin-orbit coupling, disorder and non-local correlations in spintronic materials, and the effect of non-local correlations in heavy Fermion materials. Key objectives of the project include:. Developing a better understanding of the role of inhomogeneity and phonons in the cuprates.. Studying the effect of frustration and non-local correlations in dilute ferromagnetic semiconductors such as GaMnAs.. Developing a better understanding of the role of non-local correlations for the problem of exhaustion and pairing in some heavy Fermion systems.. Enhance the impact of the research through the dissemination of example codes.. Continue the development of courseware emphasizing computational techniques.The research will involve international collaborators.The products of this project including papers, courseware, and example codes, will be available through the web. The impact of this research is further enhanced through the development of new computational algorithms with broad applications, and more directly through the distribution of examples of these codes on the PI's web site and on public repositories of Scientific software such as the MCC Software Archive. Distributed codes include Maximum Entropy codes for analytic continuation, and dynamical mean field and dynamical cluster codes. Education is heavily integrated into this project, both through the support of graduate students and through the continued development of NSF sponsored courseware distributed through the PI's web site. Additional outreach is accomplished through the local "Physics by Inquiry" program which includes 6 weeks of professional development for in-service K-12 science teachers during the summer. Each graduate student supported by NSF funds spends two months during the summer working on these projects. This program is very successful, since it not only improves the teaching skills and marketability of our students, but also has a large impact on science teaching in local schools. NON-TECHNICAL SUMMARY:This award supports advanced computational and theoretical research engaging challenging problems inspired by materials with unusual properties that are believed to arise because of the interaction of electrons with each other is enhanced in comparison to electrons in other materials. The PI will use computers with parallel architectures and develop new algorithms with aim to understand how superconductivity, an electronic state of matter in which charge can flow without resistance, arises in high temperature superconductors; how the highest temperature at which magnetism appears on dilute magnetic semiconductors can be increased; and how strong electron-electron interactions lead to competing electronic states of matter in heavy Fermion materials. These problems lie at the intersection of fundamental understanding of the role of electron-electron interaction in the properties of complex materials and potential technological applications, diagnostic medicine and future spintronic devices that exploit not only the charge of the electron, but also another fundamental quantum mechanical property of the electron, its spin. The potential applications may have high impact from information technology and cyberinfrastructure to consumer electronics to defense and lie in the future. This research contributes to the intellectual foundations that will enable their realization and so contributes to keeping America competitive. This research also contributes to the cyberinfrastructure of the broader materials research community through the distribution of codes that result from the research. Education is heavily integrated into this project, both through the support of graduate students and through the continued development of NSF sponsored courseware distributed through the PI's web site. Additional outreach is accomplished through the local "Physics by Inquiry" program which includes 6 weeks of professional development for in-service K-12 science teachers during the summer. Each graduate student supported by NSF funds spends two months during the summer working on these projects. This program is very successful, since it not only improves the teaching skills and marketability of our students, but also has a large impact on science teaching in local schools.