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

ITR:基于动态平均场和引力场方法相结合的强相关材料的计算设计

基本信息

  • 批准号:
    0312478
  • 负责人:
  • 金额:
    $ 23万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    2003
  • 资助国家:
    美国
  • 起止时间:
    2003-08-01 至 2006-07-31
  • 项目状态:
    已结题

项目摘要

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. 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. ***
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。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。***

项目成果

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Gabriel Kotliar其他文献

Clean realization of Hund's physics near the Mott transition: NiS2 under pressure
洪德物理学在莫特转变附近的清晰实现:压力下的 NiS2
  • DOI:
    10.1103/physrevb.109.045146
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    3.7
  • 作者:
    Ina Park;B. Jang;Dong Wook Kim;J. H. Shim;Gabriel Kotliar
  • 通讯作者:
    Gabriel Kotliar
A Tale of Two Phase Diagrams
  • DOI:
    10.1023/a:1013854927222
  • 发表时间:
    2002-02-01
  • 期刊:
  • 影响因子:
    1.400
  • 作者:
    Gabriel Kotliar
  • 通讯作者:
    Gabriel Kotliar
emPortobello/em - Quantum embedding in correlated materials made accessible
emPortobello/em - 使相关材料中的量子嵌入变得可及
  • DOI:
    10.1016/j.cpc.2023.108907
  • 发表时间:
    2024-01-01
  • 期刊:
  • 影响因子:
    3.400
  • 作者:
    Ran Adler;Corey Melnick;Gabriel Kotliar
  • 通讯作者:
    Gabriel Kotliar
Deep learning-based superconductivity prediction and experimental tests
  • DOI:
    10.1140/epjp/s13360-024-05947-w
  • 发表时间:
    2025-01-22
  • 期刊:
  • 影响因子:
    2.900
  • 作者:
    Daniel Kaplan;Adam Zheng;Joanna Blawat;Rongying Jin;Robert J. Cava;Viktor Oudovenko;Gabriel Kotliar;Anirvan M. Sengupta;Weiwei Xie
  • 通讯作者:
    Weiwei Xie

Gabriel Kotliar的其他文献

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{{ truncateString('Gabriel Kotliar', 18)}}的其他基金

Strongly Correlated Fermi Systems
强相关费米系统
  • 批准号:
    1733071
  • 财政年份:
    2018
  • 资助金额:
    $ 23万
  • 项目类别:
    Continuing Grant
DMREF/Collaborative Research: Designing, Understanding and Functionalizing Novel Superconductors and Magnetic Derivatives
DMREF/合作研究:新型超导体和磁性衍生物的设计、理解和功能化
  • 批准号:
    1435918
  • 财政年份:
    2014
  • 资助金额:
    $ 23万
  • 项目类别:
    Standard Grant
Strongly Correlated Fermi Systems
强相关费米系统
  • 批准号:
    1308141
  • 财政年份:
    2013
  • 资助金额:
    $ 23万
  • 项目类别:
    Continuing Grant
EAGER: A Data-Intensive Instrument for Strongly Correlated System Material Design
EAGER:用于强相关系统材料设计的数据密集型工具
  • 批准号:
    1342921
  • 财政年份:
    2013
  • 资助金额:
    $ 23万
  • 项目类别:
    Standard Grant
Strongly Correlated Fermi Systems
强相关费米系统
  • 批准号:
    0906943
  • 财政年份:
    2009
  • 资助金额:
    $ 23万
  • 项目类别:
    Continuing Grant
Collaborative ITR: Computational Design of Magnetic and Superconducting Transitions Based on Cluster DMFT Approach to Electronic Structure Calculation
协作 ITR:基于电子结构计算的簇 DMFT 方法的磁和超导转变的计算设计
  • 批准号:
    0606096
  • 财政年份:
    2006
  • 资助金额:
    $ 23万
  • 项目类别:
    Continuing Grant
Strongly Correlated Fermi Systems
强相关费米系统
  • 批准号:
    0528969
  • 财政年份:
    2005
  • 资助金额:
    $ 23万
  • 项目类别:
    Continuing Grant
MRI: Acquisition of a Network Cluster of Advanced Workstations for First Principles Electronic Structure Calculations of Complex Materials
MRI:获取先进工作站网络集群,用于复杂材料的第一原理电子结构计算
  • 批准号:
    0116068
  • 财政年份:
    2001
  • 资助金额:
    $ 23万
  • 项目类别:
    Standard Grant
Strongly Correlated Fermi Systems
强相关费米系统
  • 批准号:
    0096462
  • 财政年份:
    2001
  • 资助金额:
    $ 23万
  • 项目类别:
    Continuing Grant
U.S.-Czech Materials Research on Many-Body Correlations in Calculations of Realistic Electronic Structure of Solids
美国-捷克材料研究在实际固体电子结构计算中的多体相关性
  • 批准号:
    9907893
  • 财政年份:
    1999
  • 资助金额:
    $ 23万
  • 项目类别:
    Standard Grant

相似国自然基金

Computational Methods for Analyzing Toponome Data
  • 批准号:
    60601030
  • 批准年份:
    2006
  • 资助金额:
    17.0 万元
  • 项目类别:
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Collaborative ITR: Computational Design of Magnetic and Superconducting Transitions Based on Cluster DMFT Approach to Electronic Structure Calculation
协作 ITR:基于电子结构计算的簇 DMFT 方法的磁和超导转变的计算设计
  • 批准号:
    0606498
  • 财政年份:
    2006
  • 资助金额:
    $ 23万
  • 项目类别:
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Collaborative ITR: Computational Design of Magnetic and Superconducting Transitions Based on Cluster DMFT Approach to Electronic Structure Calculation
协作 ITR:基于电子结构计算的簇 DMFT 方法的磁和超导转变的计算设计
  • 批准号:
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  • 资助金额:
    $ 23万
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ITR: Computational Design of Strongly Correlated Materials Based on a Combination of the Dynamical Mean Field and the GW Methods
ITR:基于动态平均场和引力场方法相结合的强相关材料的计算设计
  • 批准号:
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  • 财政年份:
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  • 资助金额:
    $ 23万
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ITR Computational Design and Optimization of Novel Multiferroics
新型多铁性材料的 ITR 计算设计和优化
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