Theoretical Solid State Physics

理论固体物理

• 批准号: 2325410
• 负责人: Marvin Cohen
• 金额: $ 100万
• 依托单位: University of California-Berkeley
• 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: 2023-11-01 至 2027-10-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2325410&HistoricalAwards=false
• 关键词: Theoretical; Solid; State; Physics

NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education with the goals of understanding the electronic, optical, and magnetic properties of materials and nanostructures at the microscopic level, predicting new materials and phenomena, and educating young scientists for research in this field. The fascinating properties and phenomena of condensed matter emerge from mutual interactions of the electrons and ions that make up materials. Understanding these interactions are central to modern technologies such as electronics, optoelectronics, photovoltaics, and energy conversion devices in general. These properties can be dramatically altered, and new phenomena can emerge, by varying the chemical composition or confining the materials to nanometer scales or exploring materials at the one- or two-dimensional level. This project is centered on using quantum theory, modeling, and simulations using analytical and computational tools to explain and predict the existence and properties of novel materials and nanostructures. New theoretical approaches and the availability of modern high-performance computers allow the team to obtain first-principles (i.e., with no empirical parameters) explanations and predictions of the behavior of materials including atomically thin materials, nanostructures, interfacial and defect phenomena, new superconductors, and photocatalytic materials. The educational component is focused on preparing students (graduate and undergraduate) and postdoctoral fellows for research and development in the current quantum technological revolution. The computational tools developed from the project will be incorporated into several software packages, which are made freely available on the web to the research community. Another educational activity is related to public education, which is done through articles and interviews published in lay media and via public lectures by the PI and co-PI. TECHNICAL SUMMARYThis award supports theoretical and computational research and education towards understanding the electronic, transport, optical, and magnetic properties of materials and nanostructures at the microscopic level by performing first-principles quantum calculations. The research is grouped into three topical areas of condensed matter physics and materials science: 1) novel phases and structures of materials; 2) optical and spin physics of reduced-dimensional systems, and 3) electron-phonon coupling, light-matter interaction, and superconductivity. The major objective is to use many-body quantum theory, high-performance computing, and new concepts such as those from topology to explain and predict the properties of and phenomena in real materials, including lower dimensional systems. Several state-of-the-art approaches based on many-body quantum theory are employed to enable accurate first-principles calculations for real materials. Ground-state properties are obtained using the ab initio pseudopotential density functional theory formalism. Excited-state properties are calculated from the interacting one-particle Green's function within the GW approximation for quasiparticle excitations and the interacting two-particle Green's function via the Bethe-Salpeter equation for optical properties. Electron-phonon couplings are computed using a new methodology based on GW perturbation theory. Time-dependent phenomena under driven fields and nonlinear optical responses are computed using another newly developed time-dependent adiabatic GW method. A host of properties are shown to be accessible with the above methods. Examples include structural information, electronic structure, energy gaps, optical and photoemission spectra, electronic topological invariants, surface and interface characteristics, vibrational and mechanical properties, magnetic properties, transport properties, pump-probe spectroscopies, nonlinear optical responses, and properties of conventional superconductors. Theoretical and methodological developments are also carried out to further advance our conceptual and computational capabilities. The first-principles calculations are augmented with model Hamiltonian studies when appropriate, especially for understanding topological effects and systems with stronger electron correlations.The educational component is focused on training of students (graduate and undergraduate) and postdoctoral fellows for research and development in the current quantum technological revolution. The computational tools developed from the project will be incorporated into three open-source software packages - Berkeley GW, PARATEC, and EPW - which are freely available to the community on the web. Another educational activity is related to public education, which is done through articles and interviews published in lay media and via public lectures by the PI and co-PI.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理论和计算研究和教育，其目标是了解微观层面材料和纳米结构的电子，光学和磁性，预测新材料和现象，并教育年轻科学家在该领域的研究。构成材料的电子和离子的相互相互作用出现了引人入胜的特性和凝结物质的现象。了解这些相互作用是现代技术的核心，例如电子，光电，光伏和能量转换设备。可以通过改变化学成分或将材料限制为纳米尺度或在一维水平或二维水平探索材料来改变这些特性，并可以通过改变化学成分或将材料限制在纳米尺度上或探索材料来显着改变。该项目以使用量子理论，建模和模拟为中心，使用分析和计算工具来解释和预测新型材料和纳米结构的存在和特性。新的理论方法和现代高性能计算机的可用性使团队能够获得对材料行为的解释（即没有经验参数）的解释（即没有经验参数），包括原子上薄的材料，纳米结构，纳米结构，界面和缺陷现象，新的超级负责人以及新材料。该教育组成部分的重点是为学生（研究生和本科）和博士后研究员做好准备，以进行目前的量子技术革命。该项目开发的计算工具将被合并到几个软件包中，这些软件包可以在网络上免费提供给研究社区。另一项教育活动与公共教育有关，该活动是通过Lay Media和Pi and Co-Pi的公开演讲中发表的文章和访谈来完成的。技术摘要这一奖项支持理论和计算研究和教育，以了解微观级别的材料和纳米结构的电子，运输，光学和磁性，通过执行第一原理量子计算。该研究分为凝结物理和材料科学的三个局部区域：1）材料的新阶段和结构； 2）降低维系统的光学和自旋物理，以及3）电子 - 音波耦合，轻度互动和超导性。主要目的是使用多体量子理论，高性能计算以及诸如拓扑的新概念来解释和预测真实材料（包括较低维系统）中的和现象的特性。采用了基于多体量子理论的几种最先进的方法来实现精确的第一原理计算真实材料。地面特性是使用从头算伪密度函数理论形式主义获得的。激发态性质是根据​​准粒子激发的GW近似中的相互作用的一颗粒绿色的功能计算得出的，并通过伯特 - 钙板方程进行光学性质的两粒子绿色的功能。电子 - 音波耦合是使用基于GW扰动理论的新方法计算的。使用另一种新开发的时间依赖性绝热GW方法计算驱动场和非线性光学响应下的时间依赖性现象。显示许多属性可通过上述方法访问。示例包括结构信息，电子结构，能量间隙，光学和光发射光谱，电子拓扑不变性，表面和界面特性，振动和机械性能，磁性特性，传输性能，泵送型光谱，非线性光学响应以及常规超管子的特性。还进行了理论和方法论发展，以进一步提高我们的概念和计算能力。适当的情况下，通过模型的哈密顿研究来增强第一原理的计算，尤其是用于了解具有更强电子相关性的拓扑作用和系统。教育组成部分的重点是培训学生（研究生和本科生）和博士后研究员，用于当前量子技术革命中的研究和研究和开发。该项目开发的计算工具将被合并到三个开源软件包-Berkeley GW，Paratec和EPW中，它们可在网络上免费提供。另一项教育活动与公共教育有关，该活动是通过外行媒体和PI和Co-Pi的公开演讲进行的文章和访谈来完成的。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子优点和更广泛影响的审查标准通过评估来获得支持的。