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

这项合作奖促进了使用IBM正在开发的名为Blue Waters的大型新计算资源的科学研究，该资源计划于2011年部署在伊利诺伊大学。它提供差旅资金，以支持主要调查人员、Blue Waters项目团队和供应商技术团队之间的技术协调，并临时分配系统上的超级计算时间。拟议的项目是调查包含强关联电子系统的材料的行为。这类材料通常具有有趣的性质；例如，高温超导、巨大的磁阻、大的光学非线性和大的热电系数。该项目包括改编一种计算机代码来模拟这种材料，并研究新型铁基超导体的电子性质。研究人员将研究短程关联效应的物理学和d电子态的巡回性。他们将推导和研究各种粒子的低能哈密顿量，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，以及确定超导温度的趋势。该项目团队还将研究超导和近藤效应之间的竞争。拟议的工作将为研究强关联材料增加一个有价值的预测工具，包括那些具有潜在有趣的工业应用的材料。开发的技术应该具有广泛的适用性，开发的代码和方法将向更广泛的科学界提供。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复杂的固体物理多体概念，增强材料科学的人类基础设施。该项目团队通过纳入学生和博士后研究人员来整合研究和教育。

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.