SI2-SSE: A parallel computing framework for large-scale real-space and real-time TDDFT excited-states calculations
SI2-SSE:大规模实空间和实时 TDDFT 激发态计算的并行计算框架
基本信息
- 批准号:1739423
- 负责人:
- 金额:$ 48.59万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2018
- 资助国家:美国
- 起止时间:2018-02-15 至 2022-01-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
The ability to control electronic materials and understand their properties has been a driving force for technological breakthroughs. The technology for electronic devices has been on a rapidly rising trajectory since the 1960s with the ability to fabricate ever smaller silicon transistors (`Moore's Law'), with today's device sizes in the nanometer range. With the rise of nanotechnology, atom-by-atom quantum simulations of emerging materials are becoming increasingly important to reliably supplement the current experimental investigations. Modeling and simulations of atomic systems are essential to assist the everyday work of numerous engineers and scientists and can universally impact a wide range of disciplines (engineering, physics, chemistry, and biology) spanning the technological fields of computing, sensing and energy. This project will accelerate the development of quantum technologies and their impacts in the global economy. A new software will be produced to help capture many fundamental quantum effects which are increasingly important in nanotechnology for exploring and prototyping new revolutionary electronic materials and devices.This project aims at developing and offering a new open source software, NESSIE, that can address the modern challenges encountered in material and device nano-engineering applications. NESSIE will use the most cost-effective method to perform excited states calculations, the time-dependent density functional theory (TDDFT), in conjunction with a novel combination of numerical algorithms and physical and mathematical modeling techniques. NESSIE will be capable of performing excited-state TDDFT calculations using full-potential (all-electron) in real-space (using finite element) and real-time. A new hierarchical parallelization strategy will allow NESSIE to tackle unprecedented atomistic finite size systems at this level of theory. The outcome of this project will open new perspectives for addressing the numerical challenges in real-time TDDFT excited-states calculations to operate the full range of electronic spectroscopy, and study the nanoscopic many-body effects in arbitrary complex molecules and very large-scale finite-size nanostructures. It is expected that the NESSIE software and associated numerical components will become a new valuable new tool for the scientific community, that could be applied to investigate the fundamental electronic properties of numerous nanostructured materials.This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer & Information Science and Engineering and the Division of Materials Research in the Directorate of Mathematical and Physical Sciences.
控制电子材料并了解其特性的能力一直是技术突破的推动力。自20世纪60年代以来,电子设备技术一直处于快速上升的轨道上,能够制造更小的硅晶体管(摩尔定律),今天的设备尺寸在纳米范围内。随着纳米技术的兴起,新兴材料的原子-原子量子模拟对于可靠地补充当前的实验研究变得越来越重要。原子系统的建模和模拟对于协助众多工程师和科学家的日常工作至关重要,并且可以普遍影响跨越计算,传感和能源技术领域的广泛学科(工程,物理,化学和生物学)。该项目将加速量子技术的发展及其对全球经济的影响。一种新的软件将被制作出来,以帮助捕捉许多基本的量子效应,这些效应在纳米技术中对于探索和制作新的革命性电子材料和设备的原型越来越重要。该项目旨在开发和提供一种新的开源软件NESSIE,以解决材料和器件纳米工程应用中遇到的现代挑战。NESSIE将使用最具成本效益的方法进行激发态计算,即时间相关密度泛函理论(TDDFT),并结合数值算法和物理和数学建模技术的新颖组合。NESSIE将能够在实际空间(使用有限元)和实时使用全势(全电子)进行激发态TDDFT计算。一种新的分层并行化策略将允许NESSIE在这一理论水平上处理前所未有的原子有限尺寸系统。该项目的结果将为解决实时TDDFT激发态计算中的数值挑战,以操作全范围的电子能谱,以及研究任意复杂分子和非常大规模有限尺寸纳米结构中的纳米尺度多体效应开辟新的视角。预计NESSIE软件和相关的数值组件将成为科学界有价值的新工具,可用于研究许多纳米结构材料的基本电子特性。该项目由计算机与信息科学与工程理事会的先进网络基础设施办公室和数学与物理科学理事会的材料研究部提供支持。
项目成果
期刊论文数量(2)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
From Fundamental First-Principle Calculations to Nanoengineering Applications: A Review of the NESSIE Project
- DOI:10.1109/mnano.2020.3024387
- 发表时间:2020-02
- 期刊:
- 影响因子:1.6
- 作者:James Kestyn;E. Polizzi
- 通讯作者:James Kestyn;E. Polizzi
A Feature-complete SPIKE Dense Banded Solver
功能齐全的 SPIKE 密集带状求解器
- DOI:10.1145/3410153
- 发表时间:2020
- 期刊:
- 影响因子:2.7
- 作者:Spring, Braegan S.;Polizzi, Eric;Sameh, Ahmed H.
- 通讯作者:Sameh, Ahmed H.
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Eric Polizzi其他文献
Spike
- DOI:
10.1007/978-0-387-09766-4_88 - 发表时间:
2011 - 期刊:
- 影响因子:0
- 作者:
Eric Polizzi - 通讯作者:
Eric Polizzi
Parallel Algorithms for Large-Scale Nanoelectronics Simulations Using NESSIE
- DOI:
10.1007/s10825-004-7078-1 - 发表时间:
2004-10-01 - 期刊:
- 影响因子:2.500
- 作者:
Eric Polizzi;Ahmed Sameh - 通讯作者:
Ahmed Sameh
Eric Polizzi的其他文献
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{{ truncateString('Eric Polizzi', 18)}}的其他基金
AF: Small: Collaborative Research: Effective Numerical Algorithms and Software for Nonlinear Eigenvalue Problems
AF:小型:协作研究:非线性特征值问题的有效数值算法和软件
- 批准号:
1813480 - 财政年份:2018
- 资助金额:
$ 48.59万 - 项目类别:
Standard Grant
AF: Medium: Collaborative research: Advanced algorithms and high-performance software for large scale eigenvalue problems
AF:中:协作研究:大规模特征值问题的先进算法和高性能软件
- 批准号:
1510010 - 财政年份:2015
- 资助金额:
$ 48.59万 - 项目类别:
Continuing Grant
CAREER: New Computational Paradigms for Large-scale ab-initio Simulations of Emerging Electronic Materials and Devices
职业:新兴电子材料和器件大规模从头模拟的新计算范式
- 批准号:
0846457 - 财政年份:2009
- 资助金额:
$ 48.59万 - 项目类别:
Continuing Grant
Collaborative Research: Developing a Robust Parallel Hybrid System Solver
协作研究:开发鲁棒的并行混合系统求解器
- 批准号:
0635196 - 财政年份:2006
- 资助金额:
$ 48.59万 - 项目类别:
Standard Grant
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太阳能电池Cu2ZnSn(SSe)4/CdS界面过渡层结构模拟及缺陷态消除研究
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掺杂实现Cu2ZnSn(SSe)4吸收层表层稳定弱n型特性的第一性原理研究
- 批准号:12004100
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- 资助金额:24.0 万元
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基于SSE的航空信息系统信息安全保障评价指标体系的研究
- 批准号:60776808
- 批准年份:2007
- 资助金额:19.0 万元
- 项目类别:联合基金项目
相似海外基金
Collaborative Research: NSCI: SI2-SSE: Time Stepping and Exchange-Correlation Modules for Massively Parallel Real-Time Time-Dependent DFT
合作研究:NSCI:SI2-SSE:大规模并行实时瞬态 DFT 的时间步进和交换相关模块
- 批准号:
1740219 - 财政年份:2017
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Standard Grant
Collaborative Research: NSCI: SI2-SSE: Time Stepping and Exchange-Correlation Modules for Massively Parallel Real-Time Time-Dependent DFT
合作研究:NSCI:SI2-SSE:大规模并行实时瞬态 DFT 的时间步进和交换相关模块
- 批准号:
1740204 - 财政年份:2017
- 资助金额:
$ 48.59万 - 项目类别:
Standard Grant
SI2-SSE: GraphPack: Unified Graph Processing with Parallel Boost Graph Library, GraphBLAS, and High-Level Generic Algorithm Interfaces
SI2-SSE:GraphPack:具有 Parallel Boost Graph Library、GraphBLAS 和高级通用算法接口的统一图形处理
- 批准号:
1716828 - 财政年份:2016
- 资助金额:
$ 48.59万 - 项目类别:
Standard Grant
SI2-SSE: GraphPack: Unified Graph Processing with Parallel Boost Graph Library, GraphBLAS, and High-Level Generic Algorithm Interfaces
SI2-SSE:GraphPack:具有 Parallel Boost Graph Library、GraphBLAS 和高级通用算法接口的统一图形处理
- 批准号:
1642439 - 财政年份:2016
- 资助金额:
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SI2-SSE: BONSAI: An Open Software Infrastructure for Parallel Autotuning of Computational Kernels
SI2-SSE:BONSAI:用于计算内核并行自动调整的开放软件基础设施
- 批准号:
1642441 - 财政年份:2016
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SI2-SSE: Collaborative Research: An Intelligent and Adaptive Parallel CPU/GPU Co-Processing Software Library for Accelerating Reactive-Flow Simulations
SI2-SSE:协作研究:用于加速反应流仿真的智能自适应并行 CPU/GPU 协同处理软件库
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1535065 - 财政年份:2015
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1534688 - 财政年份:2015
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Standard Grant
SI2-SSE: Parallel and Adaptive Simulation Infrastructure for Biological Fluid-Structure Interaction
SI2-SSE:生物流固耦合的并行自适应仿真基础设施
- 批准号:
1460334 - 财政年份:2014
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SI2-SSE: Development of Cassandra, A General, Efficient and Parallel Monte Carlo Multiscale Modeling Software Platform for Materials Research
SI2-SSE:Cassandra 的开发,一个用于材料研究的通用、高效、并行蒙特卡罗多尺度建模软件平台
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SI2-SSE Collaborative Research: SPIKE-An Implementation of a Recursive Divide-and-Conquer Parallel Strategy for Solving Large Systems of Linear Equations
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