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
• 负责人: Gabriel Kotliar
• 金额: $ 22.41万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-09-01 至 2003-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0116068&HistoricalAwards=false
• 关键词: MRI; Acquisition; Network; Cluster; Advanced

With this award from the Major Research Instrumentation program, Rugters University will acquire instrumentation for the setup of a network of clusters of advanced workstations. This system will be used for first-principles investigations of physical properties of complex materials of technological and scientific importance. The ultimate goal is to be able to predict the physical properties of solids with the same accuracy and reliability that one can achieve for small molecules using quantum-chemistry methods. These computations will implement novel, state-of-the-art algorithms for electronic-structure calculations in a massively parallel setting. The techniques span three general areas: (i) Kohn-Sham density-functional theory in a plane-wave pseudopotential formulation, for static calculations of systems for which electronic correlations are weak or of intermediate strength; (ii) Standard extensions of density functional theory and dynamical mean-field theory for strongly-correlated electron systems; and (iii) effective-Hamiltonian statistical methods for bridging from these microscopic methods to finite-temperature simulations.The materials systems to be investigated span a wide range, including high-K dielectrics (mostly Zr, Hf, Ta, Nb, Si, and Y oxides and oxynitrides), systems exhibiting complex martensitic transitions, ferroelectrics, oxides and selenides, Yb- and Ce-based heavy-fermion compounds, actinides, high temperature superconductors, and oxygen and hydrogen absorbed on W and other transition-metal surfaces. The research will involve the training of students and postdoctoral researches in computational materials science.With this award from the Major Research Instrumentation program, Rutgers University will acquire instrumentation to build an appropriate system on the basis of low cost high performance Linux PC's. These will be used in research on complex materials and carry calculations requiring high-speed parallel computer platforms. Complex materials, with tunable properties that can be controlled and optimized for a given application, will continue to play a role of ever-increasing importance in the new century. As our understanding of the laws that govern complex materials improves, and as computer technology and computational methods advance together, our ability to design and modify such materials will have an ever-expanding impact on science and technology. Computational condensed-matter science plays a very important role in this quest by providing new approaches to the modeling of material properties and by shedding light on the unusual properties of materials via simulations at the atomistic scale. In addition to this scientific objectives, the project will have a significant impact on the education and training of graduate and undergraduate students and postdoctoral researchers in computational materials science at Rutgers University.

借助主要研究仪器计划的奖项，Rugters University将获得仪器，以设置高级工作站集群的网络。该系统将用于对技术和科学重要性复杂材料的物理性质进行第一原理研究。最终的目标是能够以量子化学方法与小分子相同的精度和可靠性来预测固体的物理特性。这些计算将在大规模平行设置中实现电子结构计算的新型，最新的算法。这些技术跨越了三个一般领域：（i）在平面波伪电势公式中的kohn-sham密度功能理论，用于静态计算电子相关性或中等强度的系统的静态计算； （ii）密度功能理论的标准扩展和强相关电子系统的动态平均场理论； and (iii) effective-Hamiltonian statistical methods for bridging from these microscopic methods to finite-temperature simulations.The materials systems to be investigated span a wide range, including high-K dielectrics (mostly Zr, Hf, Ta, Nb, Si, and Y oxides and oxynitrides), systems exhibiting complex martensitic transitions, ferroelectrics, oxides and selenides, Yb- and基于CE的重力化合物，Actinides，高温超导体以及W和其他过渡金属表面吸收的氧气和氢。这项研究将涉及对计算材料科学的学生和博士后研究的培训。在主要研究仪器计划的奖项上，罗格斯大学将根据低成本的高性能Linux PC获取仪器以建立适当的系统。这些将用于研究复杂材料的研究，并进行需要高速平行计算机平台的计算。复杂的材料具有可调节性能，可以为给定应用程序进行控制和优化，将继续在新世纪发挥不断增强的作用。随着我们对控制复杂材料的法律的理解，并且随着计算机技术和计算方法的发展，我们设计和修改此类材料的能力将对科学和技术产生不断扩展的影响。计算凝结的科学在此任务中通过为材料特性建模并通过原子量表的仿真来阐明材料的异常特性，从而在此任务中起着非常重要的作用。除了这一科学目标外，该项目还将对罗格斯大学计算材料科学领域的研究生和本科生的教育和培训产生重大影响。