CDS&E: Numerical Investigation of Two-Particle Response Functions of Correlated Materials

非技术总结该奖项支持理论和计算研究，旨在了解强电子相关效应很重要的材料的实验测量和数值模拟之间的关系。特别是，该团队将专注于获得模拟超导和磁性材料对外部施加场的响应的计算数据。材料由排列在晶格中的电子和离子组成。在某些材料中，电子的运动与许多其他电子的运动密切相关。因此，这些材料可能会表现出不寻常的行为，包括超导性，磁性或电荷顺序。这种不寻常的行为通常可以通过测量材料对外部施加的场的响应的实验探针来研究。我们描述这种反应的标准分析工具是不够的，因此需要数值方法。该项目的主题是开发和应用精确和可控的数值方法，以描述这些材料及其对应用领域的响应，并计算实验测量的数量。该项目将通过支持可持续开源社区软件库的开发和维护，这将加速未来代码的开发，并为科学界提供可靠和最先进的应用。PI目前维护的软件库是少数几个已建立的用于强相关系统计算的开源库之一。作为该项目的一部分，研究生将接受现代理论技术和科学软件开发方面的培训。技术概述该项目旨在了解实验测量的两粒子响应函数和有效低能晶格模型的广义磁化率之间的关系，在强电子相关性很重要的系统中，特别是在超导或磁秩序已经建立的系统中。该项目将把联合收割机新发展的数值方法与大规模计算结合起来，计算出超导、电荷有序和磁系统中的涌现涨落以及测量的响应函数。磁化率揭示了有关系统集体激发的重要信息，并且可以在实验中直接测量。然而，强关联物理的广义磁化率测量的双粒子探针，如中子散射理论上还没有得到很好的理解，特别是在有序相。本计画将分析超导相内外费米子晶格模型系统中的二粒子关联函数。通过提供可靠的结果的费米晶格模型和响应函数的计算，这项工作将有助于真正的电子相关物理模型依赖的文物，这反过来又将有助于解释experiments.Correlated电子材料是必不可少的现代技术应用，如信息技术，能源技术，材料科学和纳米科学的分离。通过阐明可持续性的基本行为及其与实验工作的关系，该项目将有助于我们理解相关材料及其表征。该项目将通过支持可持续开源社区软件库的开发和维护，这将加速未来代码的开发，并为科学界提供可靠和最先进的应用。PI目前维护的软件库是少数几个已建立的用于强相关系统计算的开源库之一。作为该项目的一部分，研究生将接受现代理论技术和科学软件开发方面的培训。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

NONTECHNICAL SUMMARYThis award supports theoretical and computational research aimed at understanding the relationship between experimental measurements and numerical simulations of materials in which strong electronic correlation effects are important. In particular, the team will focus on obtaining computational data simulating the response to externally applied fields in superconducting and magnetic materials.Materials consist of electrons and ions arranged in a crystal lattice. In some materials, the motion of an electron is strongly interdependent on, or correlated with, the motion of many other electrons. As a consequence, these materials may exhibit unusual behavior including superconductivity, magnetism, or charge order. This unusual behavior can often be investigated with experimental probes that measure the response of a material to externally applied fields. Our standard analytical tools for describing this response are inadequate, and numerical methods are therefore needed. The subject of this project is the development and application of accurate and controlled numerical methods that can describe these materials and their response to applied fields, and compute experimentally measured quantities.The project will contribute to broader impacts by supporting the development and maintenance of sustainable open-source community software libraries, which will accelerate the development of future codes as well as provide reliable and state-of-the-art applications to the science community. The software libraries currently maintained by the PI are among the few established open-source libraries for calculations on strongly correlated systems. As part of the project, graduate students will be trained in modern theoretical techniques and in scientific software development.TECHNICAL SUMMARYThis project is aimed at understanding the relation between experimentally measured two-particle response functions and generalized susceptibilities of effective low-energy lattice models in systems where strong electronic correlations are important, and in particular systems where superconducting or magnetic order has been established. The project will combine newly developed numerical methods with large-scale calculations to compute emergent fluctuations, as well as the response functions measured in superconducting, charge ordered, and magnetic systems.Susceptibilities reveal important information about collective excitations of a system and are directly measurable in experiment. However, the strong correlation physics of generalized susceptibilities measured by two-particle probes such as neutron scattering is theoretically not well understood, especially in ordered phases. This project will analyze two-particle correlation functions in fermion lattice model systems inside and outside the superconducting phase. By providing reliable results for the susceptibilities of fermionic lattice models and by computing response functions, this work will facilitate the separation of true electron correlation physics from model-dependent artifacts, which in turn will aid in the interpretation of experiments.Correlated electron materials are essential for modern technological applications such as information technology, energy technology, materials science, and nanoscience. By clarifying the basic behavior of susceptibilities and their relation to experimental work, this project will contribute to our understanding of correlated materials and their characterization.The project will contribute to broader impacts by supporting the development and maintenance of sustainable open-source community software libraries, which will accelerate the development of future codes as well as provide reliable and state-of-the-art applications to the science community. The software libraries currently maintained by the PI are among the few established open-source libraries for calculations on strongly correlated systems. As part of the project, graduate students will be trained in modern theoretical techniques and scientific software development.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.