CAREER: ELECTRONS, PHONONS AND THE PROPERTIES OF STRONGLY CORRELATED MATERIALS

该职业奖支持强相关电子材料的理论和计算研究，旨在将量子多体理论的最新进展纳入电子结构方法。研究将侧重于电子和晶格自由度的相互作用。PI的方法旨在将密度泛函线性响应理论与动态平均场理论合并。随着强关联电子材料更真实建模的进展，将开发新的理论方法、算法和计算机代码。这些工具有可能帮助指导寻找新材料。具体应用包括：电子关联对Mott绝缘氧化物和多铁性材料中晶格动力学的影响的研究，超导和磁性共存材料中电子-声子对配对相互作用的贡献的研究，自旋-佩雷尔跃迁的研究。计算机程序的设计将使非专家、材料科学家和工程师以及理论固态物理学家能够进行材料探索。这些资料将通过因特网提供。该项目将通过新泽西理工学院的本科生和研究生深入融入研究过程，促进教学、培训和学习。它将涉及材料设计，分析方法和软件的开发，固态性能的计算和与实验的比较，以及基于Web的材料研究数据库的创建学生。该项目将使纽瓦克地区的高中生接触当今世界的材料工程，重点是代表性不足的群体的参与。这将通过激励学生通过使用为PC平台开发的用户友好的软件包来学习基础数学和物理，并训练学生使用该软件使用诸如固体特性的模拟和可视化等程序来实现。该职业奖支持理论和计算研究和教育，旨在提高我们预测涉及强相关电子的材料特性的能力。这些显示智力有趣的现象与技术应用的潜力。这些现象包括高温超导、巨磁电阻、巨光学非线性和大热电系数。 该研究将特别关注强相关电子与晶格的相互作用。PI将致力于将最近开发的理论方法与基于密度泛函理论的技术相结合，以创建更逼真的强相关材料模型。这项工作涉及开发新的算法和计算机程序，这些程序可以放大复杂理论与实验的比较水平，并可以帮助指导搜索和协助设计具有所需特性的新材料。计算机程序的设计目标是允许非专家、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。这些资料将通过因特网提供。该项目将通过新泽西理工学院的本科生和研究生深入融入研究过程，促进教学、培训和学习。它将通过学生参与材料设计，分析方法和软件的开发，固态性能的计算和与实验的比较，以及基于Web的材料研究数据库的创建提供教育经验。该项目将使纽瓦克地区的高中生接触当今世界的材料工程，重点是代表性不足的群体的参与。这将通过激励学生通过使用为PC平台开发的用户友好的软件包学习基础数学和物理来实现，并训练学生使用该软件使用诸如固体特性的模拟和可视化等程序。

This CAREER award supports theoretical and computational research on strongly correlated electron materials with an aim to incorporate recent advances in quantum many-body theory into electronic structure methods. Research will have a focus on the interaction of electronic and lattice degrees of freedom. The PI's approach aims to merge density-functional linear-response theory with dynamical mean field theory. As advances are made toward more realistic modeling of strongly correlated electron materials, new theoretical methods, algorithms, and computer codes will be developed. These tools have the potential to help guide the search for new materials. Specific applications include: the study of the effect of electronic correlation on lattice dynamics in Mott insulating oxides and Multiferroics, the study of the electron-phonon contribution to the pairing interaction in materials where superconductivity and magnetism coexist, the study of the spin-Peirels transition. Computer programs will be designed to enable materials exploration by non-experts, by materials scientists and engineers, and by theoretical solid-state physicists. These will be accessible via the Internet. The project will promote teaching, training and learning via intensive integration of undergraduate and graduate students of New Jersey Institute of Technology into the research process. It will involve students in materials design, development of analytical methods and software, computations of solid state properties and comparisons with experiments, and the creation of WEB-based materials research databases. The project will expose Newark area high-school students to today's world of materials engineering with emphasis on the participation of underrepresented groups. This will be accomplished by motivating the students to learn fundamental mathematics and physics via the use of user-friendly software packages developed for PC platforms and training the students to use programs such as simulations and visualizations of properties of solids using this software.%%%This CAREER award supports theoretical and computational research and education aimed at enhancing our capabilities to predict the properties of materials involving strongly correlated electrons. These display intellectually intriguing phenomena with potential for technological application. These phenomena include high-temperature superconductivity, colossal magnetoresistance, giant optical non-linearities and large thermoelectric coefficients. The research will have a particular focus on the interaction of strongly correlated electrons with the crystalline lattice. The PI will work to merge recently developed theoretical methods with density-functional-theory based techniques to create more realistic models of strongly correlated materials. This work involves developing new algorithms, and computer programs that may amplify the level of comparison of sophisticated theories with experiment and may help guide searches for and assist in the design of new materials with desired properties. Computer programs will be designed with an aim to allow materials exploration by non-experts, by materials scientists and engineers and by theoretical solid-state physicists. These will be available through the Internet. The project will promote teaching, training and learning via intensive integration of undergraduate and graduate students of New Jersey Institute of Technology into the research process. It will provide educational experience via involvement of students into material design, development of analytical methods and software, computations of solid state properties and comparisons with experiments, and creation of WEB-based materials research databases. The project will expose Newark area high-school students to today's world of materials engineering with emphasis on the participation of underrepresented groups. This will be accomplished by motivating the students to learn fundamental mathematics and physics via the use of user-friendly software packages developed for PC platforms and training the students to use programs such as simulations and visualizations of properties of solids using this software.***