Theoretical Spectroscopy and Thermodynamics of Correlated Electron Materials

相关电子材料的理论光谱学和热力学

• 批准号: 2233892
• 负责人: Kristjan Haule
• 金额: $ 40.5万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-07-01 至 2026-06-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2233892&HistoricalAwards=false
• 关键词: Theoretical; Spectroscopy; Thermodynamics; Correlated; Electron

NONTECHNICAL SUMMARYThis award supports research aimed at developing new computational tools and applying them to understand and predict properties of complex materials which show prominent competition of quantum effects such as magnetism, superconductivity, and "electronic correlation". While much progress has been made in understanding and accurately predicting properties of simple materials such as silicon or aluminum, in which electrons can be described as nearly free and independent of other electrons, materials exhibiting correlated electronic behavior, where the behavior of one electron is strongly dependent on the behavior of other electrons, are much harder to describe using existing computational tools. This project focuses on the development of new algorithms and software packages for such materials. In particular, the PI and his team will model and predict electronic properties of a class of superconductors, in which electricity can flow without any energy loss below a certain temperature, and which exhibit correlated electronic behavior and complex magnetic properties. The tools and codes developed in this project can allow computational materials scientists to theoretically characterize other quantum materials that are fundamental to the development of many modern technologies.This award also supports the training and mentorship of junior researchers by contributing to their career advancement and to the scientific workforce development. In addition, the algorithms and computer codes developed during the project will be freely shared with the materials science community through an existing open-source software package and enable theory-assisted materials design and discovery.TECHNICAL SUMMARYThis award supports theoretical research aimed at developing new ab-initio computational tools and applying them to understand and predict properties of complex materials which show prominent competition of quantum effects such as electron correlation, magnetism, and superconductivity. One of the goals of this project is to develop the next generation cluster-Dynamical Mean Field Theory methods, which are expected to show less severe fermionic sign problem, and hence enable prediction of trends in correlated superconducting cuprates and nickelates. A second goal of the project is to extend the recently developed Variational Diagrammatic Monte Carlo method, which can be solved numerically exactly for the uniform electron gas problem, to an ab-initio setting and apply it to investigate electronic properties of conventional superconductors such as Li, Al, and solid hydrogen under extreme pressure, without the need for phenomenological parameters. The tools and codes developed in this project will allow one to theoretically characterize complex materials, which will give improved scientific understanding of quantum many-body phenomena and will provide a basis for harnessing many-body effects to develop functional materials including strong magnets and novel superconductors.This award also supports the training and mentorship of junior researchers by contributing to their career advancement and to the scientific workforce development. In addition, the algorithms and computer codes developed during the project will be freely shared with the materials science community through an existing open-source software package and enable theory-assisted materials design and discovery.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.

非技术摘要这一奖项支持旨在开发新的计算工具的研究，并应用它们来理解和预测复杂材料的特性，这些材料显示出量子效应的突出竞争，例如磁性，超导性和“电子相关性”。尽管在理解和准确预测简单材料（例如硅或铝）的特性方面取得了很多进展，其中电子可以被描述为几乎是免费的，并且与其他电子无关，但表现出相关电子行为的材料，其中一个电子的行为强烈取决于其他电子的行为，使用现有的计算工具很难描述。该项目着重于开发用于此类材料的新算法和软件包。特别是，PI和他的团队将建模和预测一类超导体的电子特性，其中电能可以流动而不会在一定温度以下任何能量损失，并且具有相关的电子行为和复杂的磁性特性。该项目中开发的工具和代码可以使计算材料科学家从理论上表征其他量子材料，这些量子材料是许多现代技术基础的基础。该奖项还通过为他们的职业发展和培训和指导，支持他们的职业发展和指导。科学劳动力发展。此外，该项目期间开发的算法和计算机代码将通过现有的开源软件包与材料科学界自由共享，并启用理论辅助材料设计和发现。技术摘要奖支持旨在开发新AB的理论研究。 -Initio计算工具，并应用它们来理解和预测复杂材料的特性，这些材料显示出量子效应的突出竞争，例如电子相关性，磁性和超导性。该项目的目标之一是开发下一代群集均值平均野外理论方法，这些方法有望显示出较少的费米子符号问题，因此可以预测相关的超导粉提土和镍盐的趋势。该项目的第二个目标是将最近开发的变分图蒙特卡洛法（可以按数值求解为均匀的电子气体问题），并将其应用于常规超导体的电子特性，例如Li ，Al和固体在极高的压力下，无需现象学参数。该项目中开发的工具和代码将允许一种理论上的复杂材料来表征复杂的材料，这将对量子多体现象的科学理解有所改善，并将为利用多体效应提供基础，以开发功能材料，包括强磁体和新型超导体该奖项还通过为他们的职业发展和科学劳动力发展做出贡献，支持初级研究人员的培训和指导。此外，该项目期间开发的算法和计算机代码将通过现有的开源软件包与材料科学界自由共享，并启用理论辅助材料设计和发现。该奖项反映了NSF的法定任务，并被认为是值得的。通过基金会的智力优点和更广泛的影响评估标准通过评估来支持。