ITR: Computational Design of Strongly Correlated Materials Based on a Combination of the Dynamical Mean Field and the GW Methods

该奖项是根据ITR招标（NSF-02-168）提交的“小型”类提案获得的。它通过0312478奖支持新泽西理工学院和罗格斯大学的团队之间的协作计算和理论研究，旨在建立一个更现实的强相关电子材料理论。pi旨在构建一种计算方法，用于研究、设计和可视化含有强相关电子系统的材料的性质。这项工作的理论基础是基于非微扰多体方法，涉及动力学平均场和GW理论的结合，可以产生特定材料的预测和固体性质的解释。pi的目标是：(a)使用晶体、平板和周期性聚合物的高性能、全电子、全势、相对论线性松饼锡轨道（LMTO）代码（称为“lmart”）实现这种方法；(b)提高性能，使频率轴上的格林函数、自能和极化算符可以处理具有许多原子的复杂系统；(c)为相关电子系统的计算设计和实现用户友好界面和可视化功能，创建一个快速、强大、支持数据库和网络集成的材料信息和设计实验室（MINDLab），以造福物理、材料科学、工程和教育界；(e)通过解决材料科学的前沿问题，如磁性半导体的计算设计和重费米子系统中de Haas van Alphen实验的解释，测试和应用这种信息技术支持的量子多体理论工具。MINDLab将加强研究和教育的基础设施；它有可能通过强大的可视化技术促进教学、培训和学习，同时促进对材料的发现和理解。该合同是根据ITR招标NSF-02-168提交的“小型”类提案授予的。它通过0342290奖支持罗格斯大学和新泽西理工学院的团队之间的协作计算和理论研究，旨在建立更现实的强相关电子材料理论。强相关电子材料表现出高温超导性、巨大磁阻、巨大光学非线性和大热电系数等异常现象。这些系统处于材料科学的前沿，它们表现出的各种行为以及它们的复杂性使得它们的研究具有智力挑战性，应用前景令人兴奋。pi旨在构建一种计算方法，用于研究、设计和可视化含有强相关电子系统的材料的性质。为了解决实际材料的复杂性，新的理论方法、算法和计算机程序将被开发出来。通过这些用于计算和数据生成的新型信息技术工具，可以在基础水平上研究含有每个单位细胞许多原子的技术相关化合物，同时还包括重要的材料特定细节。数据可视化使获取捕获电子相关物理所需的更抽象的理论量成为可能。PIs的目标包括为相关电子系统设计和实现一个计算工具，一个快速、强大、数据库支持和网络集成的材料信息和设计实验室（MINDLab）。MINDLab将加强研究和教育的基础设施；它有可能通过强大的可视化技术促进教学、培训和学习，同时促进对材料的发现和理解。＊＊＊

This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports collaborative computational and theoretical research between groups at New Jersey Institute of Technology and Rutgers University through award #0312478 that aims for a more realistic theory of strongly correlated electron materials. The PIs aim to construct a computational approach for the study, design and visualization of properties of materials containing strongly correlated electron systems.The theoretical foundations of this work are based on a non-perturbative many-body method involving on a combination of dynamical mean field and GW theories, which can yield material-specific predictions and interpretation of properties of solids. The PIs' objectives are to: (a) implement this approach using the high-performance, all-electron, full-potential, relativistic linear-muffin-tin orbital (LMTO) code for crystals, slabs, and periodic polymers called "LMTART;" (b) enhance performance so that Green functions, self-energies, and polarization operators on the frequency axis can be handled for complicated systems with many atoms per unit cell; (c) design and implement user-friendly interfaces and visualization capabilities for calculations of correlated electronic systems, creating a fast, powerful, database enabled and Web integrated Material Information and Design Laboratory (MINDLab) for the benefit and use in physics, material science, engineering, and educational communities; (e) test and apply this information technology enabled quantum many-body theory tool by tackling frontier problems of material science such as computational design of magnetic semiconductors and interpretation of de Haas van Alphen experiments in heavy fermion systems.MINDLab would enhance the infrastructure for research and education; it has the potential to advance discovery and understanding of materials while promoting teaching, training and learning through powerful visualization techniques. %%%This award was made on a 'small' category proposal submitted in response to the ITR solicitation, NSF-02-168. It supports collaborative computational and theoretical research between groups at Rutgers University and New Jersey Institute of Technology through award #0342290 that aims for a more realistic theory of strongly correlated electron materials. Strongly correlated electron materials display unusual phenomena such as high-temperature superconductivity, colossal magnetoresistance, giant optical non-linearities and large thermoelectric coefficients. These systems are at the frontier of materials science, and the variety of behavior they exhibit as well as their complexity makes their study intellectually challenging, and the prospects for applications exciting.The PIs aim to construct a computational approach for the study, design and visualization of properties of materials containing strongly correlated electron systems To tackle the complexity of real materials new theoretical methods, algorithms, and computer programs will be developed. By means of these novel information technology tools for computation and data generation, technologically relevant compounds containing many atoms per unit cell may be studied at a fundamental level while also including important material-specific detail. Data visualization enables access to more abstract theoretical quantities required to capture the physics of electronic correlation. The PIs' objectives include the design and implementation of a computational tool for correlated electronic systems, a fast, powerful, database enabled and Web integrated Material Information and Design Laboratory (MINDLab). MINDLab would enhance the infrastructure for research and education; it has the potential to advance discovery and understanding of materials while promoting teaching, training and learning through powerful visualization techniques. ***