Strong Correlations in Environmental Condensed Matter

该奖项支持理论和计算研究，以及与环境相关的材料和系统的教育，以及强相关性发挥重要作用的地方。该计划旨在解决与追求可持续未来有关的根本性问题。该研究集中在环境背景下出现的三个问题：模拟环境中的锕系化合物和复合物，探索收集太阳能的新方法，以及开发描述各向异性和非均匀流体流动的统计方法，称为“宏观湍流”。每一个焦点系统都具有很强的相关性，后两个焦点系统往往远离平衡状态。锕系元素化合物和复合物的建模方式将考虑到f电子之间的强相关性，其目标是发展对锕系元素（如铀和钚）在核燃料循环中的性质以及作为环境废物的性质进行第一性原理预测的能力。本文将对掺杂莫特绝缘子结点处的高频整流进行分析和数值模拟。由这些材料制成的二极管可以工作到光学频率，使纳米级整流天线设计能够直接将太阳光的电磁场转换为直流电。这种转换机制代表了一种与传统太阳能电池技术根本不同的机制。各向异性和非均匀流体流动中的大湍流射流将通过放弃基于数值模拟中统计积累的标准方法进行统计描述。相反，流动统计数据将通过量子多体理论启发的近似直接由非平衡统计力学捕获，并且可以系统地改进。该研究为培养学生和博士后提供了一个跨学科的环境背景。该项目将为不同层次的学生提供跨学科的学习经验，通过培养学生和博士后在量子多体和非平衡统计物理的前沿方法方面对可持续性有潜在影响的问题的研究，增强理论和计算凝聚态物理的人力资源。PI将继续通过组织讲习班和会议以及撰写教学文章，吸引社区对解决问题的兴趣，从而为可持续的未来做出贡献。该奖项支持理论和计算研究，以及与环境相关的材料和系统的教育。该计划旨在解决与寻求可持续未来有关的根本性问题。研究将集中在三个问题上：(1)开发一种计算方法，提高铀和元素周期表中锕系元素的化合物的准确性；(2)研究一种关键部件，二极管，它可以在足够高的频率下工作，从而能够从太阳光中收集能量，这种方法的基本原理与太阳能电池不同，而且可能更有效；3)调整用于描述由许多相互作用的电子组成的系统的统计方法，以理解构成天气和气候的基本原理。该研究为培养学生和博士后提供了一个跨学科的环境背景。该项目将为不同层次的学生提供跨学科的学习经验，通过培养学生和博士后在量子多体和非平衡统计物理的前沿方法方面对可持续性有潜在影响的问题的研究，增强理论和计算凝聚态物理的人力资源。PI将继续通过组织讲习班和会议以及撰写教学文章，吸引社区对解决问题的兴趣，从而为可持续的未来做出贡献。

TECHNICAL SUMMARYThis award supports theoretical and computational research, and education on materials and systems relevant to the environment and where strong correlations play an important role. The PI aims to address problems of fundamental importance that bear on the quest for a sustainable future.The research is centered on three problems that arise in the context of the environment: modeling actinide compounds and complexes in the environment, exploring a new approach to harvest solar energy, and developing statistical methods to describe anisotropic and inhomogeneous fluid flows known as "macroturbulence." Each focus system is characterized by strong correlations, with the latter two involving systems that are driven far from equilibrium.Actinides compounds and complexes will be modeled in ways that account for strong correlations between the f-electrons, with the goal of developing the ability to make first-principles predictions of properties of actinides such as uranium and plutonium in the nuclear fuel cycle and as waste products in the environment. High-frequency rectification at junctions of doped Mott insulators will be studied analytically and through numerical simulation. Diodes made of these materials may be able to operate up to optical frequencies, enabling nanoscale rectenna designs that could directly convert the electromagnetic field of sunlight to direct current. The conversion mechanism represents a mechanism that is fundamentally differs from the mechanism underlying traditional solar cell technology.Macroturbulent Jets in anisotropic and inhomogenous fluid flows will be described statistically by methods that forgo standard approaches based upon accumulation of statistics during numerical simulation. Instead the flow statistics will be captured directly by non-equilibrium statistical mechanics through approximations that are inspired by quantum many-body theory, and that can be systematically improved.The research provides an interdisciplinary environmental context for training students and postdocs. The project will provide a cross-disciplinary learning experience for students at various levels, enhancing human resources for theoretical and computational condensed matter physics by training students and postdocs in cutting-edge methods of quantum many-body and non-equilibrium statistical physics in problems with potential impact on sustatinability. The PI will continue to draw the community's interest to solving problems that would lead to contributions to a sustainable future through the organization of workshops and conferences, and writing pedagogical articles.NONTECHNICAL SUMMARYThis award supports theoretical and computational research, and education on materials and systems relevant to the environment. The PI aims to address problems of fundamental import that bear on the quest for a sustainable future. The research will focus on three problems: 1.) developing a computational method of improved accuracy for chemical compounds involving uranium and other atoms classified as actinides in the periodic table, 2.) investigating a key component, a diode, that can operate at sufficiently high frequency to enable a way to harvest energy from sunlight that operates on different fundamental principles than a solar cell and is potentially more efficient, 3.) adapting statistical methods used to describe systems of many interacting electrons to understand the fundamental principles that underlie weather and climate. The research provides an interdisciplinary environmental context for training students and postdocs. The project will provide a cross-disciplinary learning experience for students at various levels, enhancing human resources for theoretical and computational condensed matter physics by training students and postdocs in cutting-edge methods of quantum many-body and non-equilibrium statistical physics in problems with potential impact on sustainability. The PI will continue to draw the community's interest to solving problems that would lead to contributions to a sustainable future through the organization of workshops and conferences, and writing pedagogical articles.