Ab Initio Molecular Electronic Structure Computation on Parallel Computers

并行计算机上的从头算分子电子结构计算

• 批准号: 9108022
• 负责人: James McIver
• 金额: $ 21.43万
• 依托单位: CUBRC, INC.
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-09-01 至 1995-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9108022&HistoricalAwards=false
• 关键词: Ab; Initio; Molecular; Electronic; Structure

With support from the Theoretical and Computational Chemistry Program, and of the New Technologies Program of the Division of Advanced Scientific Computing, Professor King and Dr. Furlani will implement large scale ab-initio electronic structure computations on distributed memory MIMD computers. Algorithms will be designed to achieve efficient interprocessor communications, load balance, overlapping of message passing with computation, and machine portability. A direct self-consistent-field program will be developed for very large orbital basis sets, e.g., N=4000, on machines with a hundred or more processors, with 5 MBytes of local memory and no disk storage. The integral evaluation and matrix diagonalization computational load as well as the matrix storage memory will be distributed over the processors. Applications will include large molecules of biological interest and loosely bound molecular clusters. Short range dynamic electron correlation in small atoms, molecules, and soluble model systems will be investigated for the purpose of extrapolating the results of accurate configuration interaction calculations to the complete orbital basis set limit. %%% The results of this project will make supercomputers with parallel architectures much more useful to chemists, making it possible to do theoretical calculations on much larger chemically interesting systems.

在理论和计算化学计划以及高级科学计算部新技术计划的支持下，金教授和Furlani博士将在分布式存储MIMD计算机上实现大规模从头算电子结构计算。算法将被设计成实现高效的处理器间通信、负载平衡、消息传递与计算的重叠以及机器的可移植性。将在具有100个或更多处理器、具有5兆字节本地存储器而没有磁盘存储的机器上，为非常大的轨道基组，例如N=4000，开发一个直接自洽场程序。积分求值和矩阵对角化的计算量以及矩阵存储内存将分布在处理器上。应用将包括具有生物学意义的大分子和松散结合的分子簇。为了将精确的组态相互作用计算结果外推到完整的轨道基组极限，我们将研究小原子、分子和可溶模型体系中的短程动态电子关联。这个项目的结果将使具有并行体系结构的超级计算机对化学家更有用，使其有可能在更大的化学有趣的系统上进行理论计算。