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：
Eric Polizzi
金额：
$ 48.59万
依托单位：
University of Massachusetts Amherst
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：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1739423&HistoricalAwards=false
关键词：
SI2 SSE parallel computing framework

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1960年代以来，电子设备的技术一直处于迅速上升的轨迹上，并且能够制造较小的硅晶体管（“摩尔定律”），而当今的设备尺寸在纳米范围内。随着纳米技术的兴起，新兴材料的原子量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帮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，感应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及其对全球经济的影响。将生产一种新软件来帮助捕获许多基本的量子效应，这些量子越来越重要，这些效果在纳米技术中越来越重要，以探索和原型制定新的革命性电子材料和设备。该项目旨在开发和提供新的开源软件Nessie，即可以解决在材料和设备Nano-nano-Grownering Applications中遇到的现代挑战。 Nessie将使用最具成本效益的方法来执行激发状态计算，即时间依赖性密度功能理论（TDDFT），并结合新颖的数字算法以及物理和数学建模技术的新组合。 Nessie将能够使用实空间（使用有限元元素）和实时的全电力（全电子）和实时进行激发状态TDDFT计算。一种新的分层并行化策略将使Nessie能够在这种理论级别上处理前所未有的原子尺寸系统。该项目的结果将开辟新的观点，以解决实时TDDFT兴奋态计算中的数值挑战，以运行各种电子光谱范围，并研究任意复合物分子和非常大规模的有限量纳米结构中的纳米镜头多体效应。预计Nessie软件和相关的数值组件将成为科学界的新的有价值的新工具，可以应用来调查许多纳米结构材料的基本电子特性。本项目得到了高级Cyberinfrasture在计算机和信息科学和工程材料的材料研究局局长和物质研究的材料部门的管理局中的高级Cyberinfrasture办公室。