Collaborative Research: Multiscale Software for Quantum Simulations in Nano Science and Technology

合作研究：纳米科学技术中量子模拟的多尺度软件

• 批准号: 0749293
• 负责人: Shirley Moore
• 金额: $ 68万
• 依托单位: University of Tennessee Knoxville
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-10-01 至 2012-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0749293&HistoricalAwards=false
• 关键词: Collaborative; Research; Multiscale; Software; Quantum

TECHNICAL SUMMARY:This award is made on a proposal submitted to the PetaApps Solicitation. The Office of Cyberinfrastructure, the Computer and Information Science and Engineering Directorate, and the Divisions of Materials Research, Physics, and Chemistry and the Office of Multidisciplinary Activities within the Mathematical and Physical Sciences Directorate contribute funds to this award. This project performs research and education in high performance computing in the domain of nanotechnology. The five principle investigators at two universities, plus graduate student researchers and postdoctoral researchers will be engaged in atomistic simulations of entire nanoscale device elements and structures. The project will produce modeling tools that will be shared freely as a set of open source quantum simulation tools for petascale supercomputers in the broad area of nanoscience and nanotechnology. The proposed work consists of interdependent parts that together to produce robust, high performance petascale tools for quantum simulations at nanoscale. The development of such tools requires interdisciplinary, synergistic research in (i) methodology and implementation of quantum methods, (ii) profiling, performance modeling and automatic optimization of kernels, and (iii) algorithm development and tuning. The tools will be based on existing real-space multi-grid (RMG) method, which are now well-established and successfully applied to a large number of systems. Profiling and performance modeling are required to ensure effective utilization of the petascale hardware and will be accomplished by using tools and improving tools from three projects: PAPI, KOJAK and TAU. The remaining activity, algorithm development, focuses on implicit iterative methods and preconditioners that would improve convergence while preserving linear or nearly linear scaling, on variable step size implicit methods for quantum molecular dynamics, and on sparse eigensolvers with reduced scaling. Development of true petascale simulation tools at the quantum level is a substantial achievement with lasting intellectual impact. New research avenues will likely emerge, as results of such simulations are analyzed and new generally applicable concepts are created. Access to the open-source quantum simulation tools for petascale computers will have a broad impact. Advances in this field are relevant to virtually every area of scientific endeavor including chemistry, biochemistry and molecular biosciences, computer science and engineering, earth sciences, engineering, environmental sciences and materials science. Students and post doctoral researchers trained in this area will have significant opportunities for advancement and contributing impact on their own.NON-TECHNICAL SUMMARY:This award is made on a proposal submitted to the PetaApps Solicitation. The Office of Cyberinfrastructure, the Computer and Information Science and Engineering Directorate, and the Divisions of Materials Research, Physics, and Chemistry and the Office of Multidisciplinary Activities within the Mathematical and Physical Sciences Directorate contribute funds to this award. This project carries out research and education in high performance computing in the domain of nanotechnology. The work produces simulations of ultra-miniaturized electronic and structural elements, nearly the size of a millionth of an inch, which are nano-sized components of nano-devices. Computer software is being developed that can build, in a virtual sense, such device on an atom by atom basis and simulate operation and predict characteristics of such nano-device components. Such basic modeling gives highly reliable design characteristics of Nano Materials and the Devices and Processes involved in making the devices.The major work of the project is carried out by an interdisciplinary team of theoretical physicists, computer scientists and device modeling specialists. The five principle investigators at two universities, plus graduate student research and postdoctoral researchers will be engaged in atomistic simulations of entire nanoscale device elements and structures. The project will produce modeling tools that will be shared freely as a set of open source petascale quantum simulation tools in the broad area of nanoscience and nanotechnology.

技术摘要：该奖项是根据提交给Petaapps招标的提案颁发的。网络基础设施，计算机和信息科学与工程局以及材料研究，物理和化学的部门以及数学和物理科学局在该奖项中贡献资金的材料研究，物理学和化学的部门。 该项目在纳米技术领域进行高性能计算的研究和教育。两所大学的五个主要研究人员，以及研究生研究人员和博士后研究人员将对整个纳米级设备元素和结构进行原子模拟。该项目将生产建模工具，这些工具将作为纳米科学和纳米技术广泛领域的Petascale超级计算机的一组开源量子仿真工具自由共享。拟议的工作由相互依存的部分组成，这些部分共同生产了在纳米级的量子模拟的强大的高性能佩斯卡尔工具。此类工具的开发需要（i）方法论和实施量子方法，（ii）内核的分析，性能建模和自动优化以及（iii）算法的开发和调谐方面的跨学科，协同研究。这些工具将基于现有的真实空间多机（RMG）方法，该方法现在已建立良好，并成功地应用于大量系统。需要进行分析和性能建模以确保有效利用Petascale硬件，并将通过使用工具和改进三个项目的工具来完成：Papi，Kojak和Tau。其余的活性（算法开发）着重于隐式迭代方法和预处理，这些方法将改善收敛性，同时保留线性或几乎线性缩放，这是量子分子动力学的可变步长隐含方法，以及稀疏的eigensolvers的缩放量表。在量子层面开发真正的佩斯卡尔模拟工具是一项实质性成就，具有持久的智力影响。 由于分析了此类模拟的结果并创建了新的适用概念，因此很可能会出现新的研究途径。访问Petascale计算机的开源量子仿真工具将产生广泛的影响。该领域的进步与科学努力的几乎每个领域有关，包括化学，生物化学和分子生物科学，计算机科学与工程，地球科学，工程，环境科学和材料科学。在这一领域培训的学生和博士研究人员将有很大的进步机会并对自己的影响产生影响。没有技术摘要：该奖项是根据提交给Petaapps招标的提案颁发的。网络基础设施，计算机和信息科学与工程局以及材料研究，物理和化学的部门以及数学和物理科学局在该奖项中贡献资金的材料研究，物理学和化学的部门。 该项目在纳米技术领域进行了高性能计算的研究和教育。 该作品产生了超时性电子和结构元素的模拟，几乎是百万分之一的大小，它们是纳米式设备的纳米尺寸组件。正在开发计算机软件，可以通过原子基于原子来构建该设备，并模拟操作并预测此类纳米装置组件的特征。这样的基本建模提供了纳米材料以及制造设备所涉及的设备和过程的高度可靠的设计特征。该项目的主要工作是由理论物理学家，计算机科学家和设备建模专家的跨学科团队进行的。两所大学的五个主要研究人员，以及研究生研究和博士后研究人员将对整个纳米级设备元素和结构进行原子模拟。该项目将生产建模工具，这些工具将作为纳米科学和纳米技术广泛领域的一组开源Petascale量子模拟工具自由共享。