Collaborative Research: Electronic Properties of Strongly Correlated Systems using Petascale Computing

合作研究：使用千万亿级计算的强相关系统的电子特性

• 批准号: 0941181
• 负责人: Sergey Savrasov
• 金额: $ 1.99万
• 依托单位: University of California-Davis
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-10-01 至 2011-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0941181&HistoricalAwards=false
• 关键词: Collaborative; Research; Electronic; Properties; Strongly

This collaborative award facilitates scientific research using the large new computational resource named Blue Waters being developed by IBM and scheduled to be deployed at the University of Illinois in 2011. It provides travel funds to support technical coordination between the principal investigators, the Blue Waters project team and vendor technical team and a provisional allocation of supercomputing time on the system.The proposed project is an investigation of the behavior of materials containing strongly correlated electron systems. Such materials often have interesting properties; for example, high-temperature superconductivity, colossal magneto-resistance, large optical nonlinearities and large thermoelectric coefficients. The project includes the adaptation to Blue Waters of a computer code to model such materials and an investigation of the electronic properties of novel, iron-based superconductors. The researchers will study the physics of short-range correlation effects and the itinerancy of the d-electron states. They will derive and study low-energy Hamiltonians for various pnictides, using them to study hopping integrals, exchange couplings, electron-phonon and magnon-phonon interactions, and determining trends in superconducting temperatures. The project team will also examine the competition between superconductivity and the Kondo effect.The proposed work will add a valuable predictive tool for the study of strongly correlated materials including those with potentially interesting industrial applications. The techniques developed should be of broad applicability, and the code and methods developed will be made available to the broader scientific community. The project will include the teaching of complicated many body concepts of solid-state physics to students through the use of state-of-the-art numerical and computational techniques, enhancing the human infrastructure for materials science. The project team integrates research and education through the inclusion of students and post-doctoral researchers.

该合作奖项利用 IBM 开发的名为 Blue Waters 的大型新型计算资源促进科学研究，计划于 2011 年在伊利诺伊大学部署。它提供差旅费，以支持主要研究人员和 Blue Waters 项目团队之间的技术协调和供应商技术团队以及系统上超级计算时间的临时分配。拟议的项目是对包含强相关电子系统的材料的行为的调查。 此类材料通常具有有趣的特性；例如，高温超导、巨大磁阻、大光学非线性和大热电系数。该项目包括将计算机代码改编为 Blue Waters 来模拟此类材料，并对新型铁基超导体的电子特性进行研究。 研究人员将研究短程相关效应的物理学和 d 电子态的行程。他们将推导和研究各种磷族元素的低能哈密顿量，用它们来研究跳跃积分、交换耦合、电子-声子和磁振子-声子相互作用，并确定超导温度的趋势。 该项目团队还将研究超导性和近藤效应之间的竞争。拟议的工作将为研究强相关材料（包括具有潜在有趣工业应用的材料）添加一个有价值的预测工具。 开发的技术应该具有广泛的适用性，并且开发的代码和方法将提供给更广泛的科学界。 该项目将包括通过使用最先进的数值和计算技术向学生教授固体物理学的许多复杂的身体概念，从而增强材料科学的人类基础设施。 该项目团队通过吸收学生和博士后研究人员将研究和教育融为一体。