Elements: libkrylov, a Modular Open-Source Software Library for Extremely Large Eigenvalue and Linear Problems

元素：libkrylov，一个用于极大特征值和线性问题的模块化开源软件库

• 批准号: 1835909
• 负责人: Filipp Furche
• 金额: $ 59.99万
• 依托单位: University of California-Irvine
• 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: 2018-09-01 至 2022-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1835909&HistoricalAwards=false
• 关键词: Elements; libkrylov; Modular; Open; Source

Strongly coupled linear equation systems or eigenvalue problems with extremely large numbers of unknowns are a critical bottleneck for computational solutions to many grand challenges in science and engineering. For example, computational design of light emitting or photovoltaic materials from first principles requires the solution of tens of millions of strongly coupled linear equations within minutes to be practical. This project aims to develop, implement, test, and deploy libkrylov, a robust, efficient, and general open-source library of "on-the-fly" Krylov space methods suitable for solving such extremely large, dense problems. libkrylov will deliver the latest innovations in Krylov-space methods to the scientific and engineering communities by providing a uniform, reproducible, and user-friendly software standard. Coupled with electronic structure codes, the library will enable large-scale simulations of molecular time-dependent X-ray absorption spectra of organometallic and bio-inorganic systems. This project will promote computational literacy through student training and workforce education at University of California, Irvine and San Diego State University, and enhance national software infrastructure through collaboration with the NSF-funded Molecular Sciences Software Institute (MolSSI) in Blacksburg, VA.The PI and his group have recently developed nonorthonormal Krylov space methods for solving extremely large dense eigenvalue and linear problems "on-the-fly", i.e., without explicit storage or access of coefficient matrices, with demonstrated efficiency and stability. This project aims to transform this methodology into robust, efficient, and sustainable software infrastructure freely accessible to the public. Key features include (i) unique capability to solve extremely large problems, (ii) a highly flexible interface to matrix-vector multiplication "engines" (iii) ultrahigh efficiency by minimizing the number and cost of matrix-vector multiplications, (iv) outstanding robustness by dynamic control of errors and condition, and stabilization methods, (v) versatility by exploiting symmetry and special structure, real and complex arithmetic, (vi) configurable precision, convergence control, preconditioning, memory and disk usage, (vii) portability to broad range of platforms, environments, and languages, (viii) flexible and user-friendly generic interfaces, documentation, and testing capabilities, (ix) extensibility through object orientation and modularity, (x) reproducibility through a dedicated test suite, (xi) community involvement and sustainability by collaboration with MolSSI and deployment of a public issue and feature request tracker.This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer & Information Science & Engineering and the Division of Chemistry in the Directorate of Mathematical and Physical Sciences.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

具有极大量未知数的强耦合线性方程组或特征值问题是科学和工程中许多重大挑战的计算解决方案的关键瓶颈。例如，根据第一原理的发光或光伏材料的计算设计需要在几分钟内解决数千万个强耦合线性方程才是实用的。该项目旨在开发、实现、测试和部署libkrylov，这是一个强大、高效和通用的开源库，包含适用于解决此类超大型密集问题的“即时”Krylov空间方法。libkrylov将通过提供统一、可复制和用户友好的软件标准，为科学和工程界提供Krylov空间方法的最新创新。再加上电子结构代码，该库将能够大规模模拟有机金属和生物无机系统的分子随时间变化的X射线吸收光谱。该项目将通过加州大学欧文分校和圣地亚哥州立大学的学生培训和劳动力教育来促进计算素养，并通过与位于布莱克斯堡的NSF资助的分子科学软件研究所（MolSSI）合作来加强国家软件基础设施，VA. PI和他的小组最近开发了非正交Krylov空间方法，用于求解极大的稠密特征值和线性问题“在-飞”，即，而不需要显式存储或访问系数矩阵，具有已证明的效率和稳定性。该项目旨在将这种方法转化为强大，高效和可持续的软件基础设施，供公众免费访问。主要特征包括（i）解决极大问题的独特能力，（ii）与矩阵-向量乘法“引擎”的高度灵活的接口，（iii）通过最小化矩阵-向量乘法的数量和成本来提高效率，（iv）通过动态控制误差和条件以及稳定方法来实现出色的鲁棒性，（v）通过利用对称性和特殊结构、真实的和复数运算来实现多功能性，（vi）可配置的精度、收敛控制、预处理、存储器和磁盘使用，（vii）对广泛的平台、环境和语言的可移植性，（viii）灵活和用户友好的通用接口、文档和测试能力，（ix）通过面向对象和模块化的可扩展性，（x）通过专用测试套件的可再现性，（xi）通过与MolSSI合作以及部署公共问题和功能请求跟踪器，实现社区参与和可持续性。该项目得到了计算机信息科学工程局高级网络基础设施办公室&&和数学和物理科学局化学处的支持。物理科学。该奖项反映了NSF的法定使命，并被认为是值得通过使用基金会的知识价值和更广泛的影响审查标准进行评估的支持。

项目成果

Synthesis of a Heteroleptic Pentamethylcyclopentadienyl Yttrium(II) Complex, [K(2.2.2-Cryptand)]{(C 5 Me 5 ) 2 Y II [N(SiMe 3 ) 2 ]}, and Its C–H Bond Activated Y(III) Derivative

杂配五甲基环戊二烯基钇(II)络合物[K(2.2.2-穴状配体)]{(C 5 Me 5 ) 2 Y II [N(SiMe 3 ) 2 ]}及其C-H键活化Y的合成

• DOI: 10.1021/acs.organomet.1c00482
• 发表时间: 2021
• 期刊: Organometallics
• 影响因子: 2.8
• 作者: Jenkins, Tener F.;Bekoe, Samuel;Ziller, Joseph W.;Furche, Filipp;Evans, William J.
• 通讯作者: Evans, William J.

In search of tris(trimethylsilylcyclopentadienyl) thorium

寻找三(三甲基甲硅烷基环戊二烯基)钍

• DOI: 10.1039/c9dt03674a
• 发表时间: 2019
• 期刊: Dalton Transactions
• 影响因子: 4
• 作者: Wedal, Justin C.;Bekoe, Samuel;Ziller, Joseph W.;Furche, Filipp;Evans, William J.
• 通讯作者: Evans, William J.

Property-optimized Gaussian basis sets for lanthanides

镧系元素的属性优化高斯基组

• DOI: 10.1063/5.0065611
• 发表时间: 2021
• 期刊: The Journal of Chemical Physics
• 作者: Rappoport, Dmitrij

Intermolecular Forces Game: Using a Card Game to Engage Students in Reviewing Intermolecular Forces and Their Relationship to Boiling Points

分子间力游戏：使用纸牌游戏让学生回顾分子间力及其与沸点的关系

• DOI: 10.1021/acs.jchemed.0c00050
• 发表时间: 2020
• 期刊: Journal of Chemical Education
• 影响因子: 3
• 作者: Mohanam, Luke Nambi;Holton, Amanda J.
• 通讯作者: Holton, Amanda J.