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

技术摘要：该奖项是根据提交给PetaApps征集的提案而颁发的。网络基础设施办公室，计算机和信息科学与工程理事会，材料研究，物理和化学部门以及数学和物理科学理事会内的多学科活动办公室为该奖项提供资金。 该项目在纳米技术领域进行高性能计算的研究和教育。两所大学的五名主要研究人员，加上研究生研究人员和博士后研究人员将从事整个纳米器件元件和结构的原子模拟。该项目将产生建模工具，这些工具将作为一套开放源代码的量子模拟工具免费共享，用于纳米科学和纳米技术领域的千万亿次超级计算机。拟议的工作由相互依赖的部分组成，这些部分共同为纳米级的量子模拟产生强大的，高性能的千万亿次工具。这些工具的开发需要在以下方面进行跨学科的协同研究：（i）量子方法的方法和实现;（ii）内核的分析、性能建模和自动优化;以及（iii）算法开发和调整。这些工具将基于现有的实空间多重网格（RMG）方法，该方法现已成熟并成功应用于大量系统。需要进行分析和性能建模，以确保有效利用千万亿次硬件，并将通过使用PAPI、KOJAK和TAU三个项目的工具和改进工具来完成。剩下的活动，算法开发，重点是隐式迭代方法和预处理，将提高收敛性，同时保持线性或接近线性的缩放，对量子分子动力学的可变步长隐式方法，并与减少缩放稀疏本征解算器。在量子水平上开发真正的千万亿次模拟工具是一项具有持久智力影响的重大成就。 新的研究途径可能会出现，因为这种模拟的结果进行分析，并创建新的普遍适用的概念。获得用于千万亿次计算机的开源量子模拟工具将产生广泛的影响。这一领域的进展与几乎所有奋进都相关，包括化学、生物化学和分子生物科学、计算机科学和工程、地球科学、工程、环境科学和材料科学。在这一领域接受培训的学生和博士后研究人员将有很大的发展机会，并对自己的影响做出贡献。非技术性总结：该奖项是根据提交给PetaApps征集的提案而颁发的。网络基础设施办公室，计算机和信息科学与工程理事会，材料研究，物理和化学部门以及数学和物理科学理事会内的多学科活动办公室为该奖项提供资金。 该项目在纳米技术领域开展高性能计算的研究和教育。 这项工作产生了超小型电子和结构元件的模拟，尺寸接近百万分之一英寸，这是纳米器件的纳米尺寸组件。正在开发计算机软件，其可以在虚拟意义上逐个原子地构建这种器件，并模拟操作和预测这种纳米器件组件的特性。这种基本的建模提供了高度可靠的纳米材料和器件的设计特性，以及制造器件所涉及的过程。该项目的主要工作由理论物理学家，计算机科学家和器件建模专家组成的跨学科团队进行。两所大学的五名主要研究人员，加上研究生研究和博士后研究人员将从事整个纳米器件元件和结构的原子模拟。该项目将产生建模工具，这些工具将作为纳米科学和纳米技术广泛领域的一套开源千万亿次量子模拟工具免费共享。

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.