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，旨在了解强电子相关性起重要作用的材料。将开发课件，并传播和记录研究相关代码。PI将继续发展簇平均场技术，重点研究强相关系统中的非均匀性和声子，自旋轨道耦合的影响，自旋电子材料中的无序和非局部相关，以及重费米子材料中的非局部相关的影响。该项目的主要目标包括：更好地理解非均匀性和声子在铜中的作用。研究在GaMnAs等稀铁磁半导体中受挫和非局域相关的影响。对一些重费米子系统的耗尽和配对问题中非局部相关的作用有了更好的理解。通过示例代码的传播增强研究的影响。继续开发强调计算技术的课件。这项研究将涉及国际合作者。该项目的产品包括论文、课件和示例代码，将通过网络提供。通过开发具有广泛应用的新计算算法，以及更直接地通过在PI网站和科学软件的公共存储库（如MCC软件存档）上分发这些代码的示例，进一步增强了这项研究的影响。分布式码包括解析延拓的最大熵码、动态平均场码和动态聚类码。通过研究生的支持，以及通过PI网站上分发的NSF赞助的课件的持续开发，教育与这个项目紧密结合在一起。额外的拓展是通过当地的“探究物理”项目完成的，该项目包括在夏季为在职K-12科学教师提供为期6周的专业发展。每个由NSF资助的研究生在夏季花两个月的时间在这些项目上工作。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竞争力，而且对当地学校的科学教学产生了很大的影响。非技术总结：该奖项支持先进的计算和理论研究，这些研究涉及具有不同寻常性质的材料所激发的具有挑战性的问题，这些材料被认为是由于与其他材料中的电子相比，电子之间的相互作用增强而产生的。PI将使用并行架构的计算机并开发新的算法，目的是了解超导性是如何在高温超导体中产生的，超导性是一种物质的电子状态，其中电荷可以无阻力地流动；如何提高稀磁性半导体出现磁性的最高温度；以及在重费米子材料中，强电子-电子相互作用如何导致物质的电子态竞争。这些问题存在于对电子-电子相互作用在复杂材料特性和潜在技术应用中的作用的基本理解的交叉点，诊断医学和未来的自旋电子设备，这些设备不仅利用电子的电荷，而且利用电子的另一个基本量子力学特性，即自旋。从信息技术和网络基础设施到消费电子产品，再到国防，这些潜在的应用在未来可能会产生很大的影响。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。这项研究还通过研究结果的代码分发，为更广泛的材料研究界的网络基础设施做出了贡献。通过研究生的支持，以及通过PI网站上分发的NSF赞助的课件的持续开发，教育与这个项目紧密结合在一起。额外的拓展是通过当地的“探究物理”项目完成的，该项目包括在夏季为在职K-12科学教师提供为期6周的专业发展。每个由NSF资助的研究生在夏季花两个月的时间在这些项目上工作。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竞争力，而且对当地学校的科学教学产生了很大的影响。

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.