CDS&E: Collaborative Research: Computational Design of Topological Superconductors and Weyl - Dirac Semimetals

非技术总结材料研究部和先进网络基础设施部为该奖项提供资金。它支持理论和计算研究的密切互动，以开发计算和预测材料性质的新的理论和计算方法和工具，并使用它们来发现具有新功能的新材料。PI将开发一种方法，将基于密度泛函理论的预测计算方法与许多相互作用粒子的量子力学理论和计算机科学的方法相结合。PI将专注于发现预计存在于材料中的电子的新状态，并涉及电子组织自身的新方式。组织遵循由拓扑学支配的规则，拓扑学是一种数学理论，专注于通过变形保持不变的对象的属性。虽然微妙，但拓扑相是健壮的，能够经受住材料的变形和缺陷。这些新的拓扑态包括新类型的绝缘体、金属和超导体。这些新工具将使PI和社区能够预测具有新的电子拓扑态的特定材料，这些材料可能出现在拓扑半金属和超导体等材料中。这项研究工作包括开发和传播一个新的软件工具TOP STUDIO，它将加强和简化对新物质状态的具体材料研究的研究。美国和其他国家的实验学家、材料科学家和工程师将能够使用顶级工作室的用户友好界面来计算化合物的性质。该软件将使高级本科生和研究生能够学习固体中电子的拓扑性质。该项目将涉及和培训研究生和博士后，他们将接受计算和理论凝聚态物理和材料方面的独特跨学科培训。提供编写良好的面向对象的现代软件，使用标准化的接口，将允许社区更广泛地参与这一研究领域，并教育下一代。技术摘要材料研究部和先进网络基础设施部为该奖项提供资金。它支持将稳健的电子结构方法与先进的多体理论和机器学习算法相结合的新计算方法的开发。该项目的主要目标是开发和实施新的方法来搜索和发现先进的量子材料，这些材料具有依赖于拓扑保护态的新颖的磁性、超导和输运特性。搜索的材料包括Weyl-Dirac半金属和拓扑超导体。这项研究孕育了理论和计算之间的密切互动。计算方法是基于密度泛函理论，它能够预测包括金属和半导体在内的许多材料的某些性质，并结合动态平均场理论，它包含了一些强关联的效应。为了解决在实际材料中发现各种拓扑相所需的各种相互作用，将开发新的理论方法、强大的算法和计算机程序。线性响应理论将被用来预测控制拓扑超导现象的全波矢和频率相关相互作用。弗洛奎理论将被用来研究含时场致的拓扑相。由此产生的软件将有助于搜索、预测和发现具有拓扑保护电子状态的新材料。新的顶级工作室软件将创建一个用户友好的界面，允许非专家、材料科学家和工程师以及理论固态物理学家进行材料探索。TOP STUDIO将以一种教育模式促进教学、培训和学习，这种模式可以用可视化技术向学生传授量子物质的拓扑态。

NONTECHNICAL SUMMARYThe Division of Materials Research and the Division of Advanced Cyberinfrastructure contribute funds to this award. It supports a close interaction of theoretical and computational research to develop novel theoretical and computational methods and tools for calculating and predicting materials properties, and to use them to discover new materials with novel functionalities. The PIs will develop methods that combine a predictive computational method based on density functional theory with methods from the quantum mechanical theories of many interacting particles and methods from computer science. The PIs will focus on the discovery of new states of electrons that are predicted to exist in materials and involve new ways for electrons organize themselves. The organization obeys rules governed by topology, a mathematical theory that focuses on properties of objects that remain unchanged by deformation. While subtle, topological phases are robust being able to survive materials deformations and imperfections. These new topological states include new kinds of insulators, metals and superconductors. The new tools will enable the PIs and the community to predict specific materials with new electronic topological states that may arise in materials such as topological semimetals and superconductors. This research effort includes developing and disseminating a new software tool, TOP STUDIO, which will enhance and simplify research on material specific studies of new states of matter. Experimentalists, materials scientists and engineers in the US and in other countries will be able to use the user friendly interface of TOP STUDIO to calculate properties of compounds. The software will enable education on topological properties of electrons in solids at advanced undergraduate and graduate levels. The project will involve and train graduate students and postdocs who will receive a unique interdisciplinary training in computational and theoretical condensed matter physics and materials. Providing well-written objected oriented modern software, using a standardized interface will allow for broader participation of the community in this research area and for educating the next generation.TECHICAL SUMMARY The Division of Materials Research and the Division of Advanced Cyberinfrastructure contribute funds to this award. It supports development of new computational methods combining robust electronic structure methods with an advanced many-body theory and machine learning algorithms. The main objective of this project is to develop and implement new methods for the search and discovery of advanced quantum materials with novel magnetic, superconducting and transport characteristics that rely on topologically protected states. The search includes materials that are Weyl-Dirac semimetals and topological superconductors. The research nurtures the close interaction between theory and computation. The computational approach is based on density functional theory, which is able to predict some properties of many materials including metals and semiconductors, combined with dynamical mean field theory, which includes some effects of strong correlation. To tackle the variety of interactions needed to discover various topological phases in real materials new theoretical methods, powerful algorithms, and computer programs will be developed. Linear response theory will be utilized in order to predict full wave vector and frequency dependent interactions controlling topological superconductivity phenomena. Floquet theory will be used to study topological phases induced by time-dependent fields. The resulting software will contribute to the tools used to search, predict, and discover new materials with topologically protected states of electrons.The new TOP STUDIO software will be created with a user-friendly interface designed to allow materials exploration by non-experts, by materials scientists and engineers and by theoretical solid-state physicists. TOP STUDIO will promote teaching, training and learning with an educational mode, which can be used to teach students about topological states of quantum matter to students using visualization techniques.