Ab Initio Molecular Electronic Structure Computation on Parallel Computers

在理论和计算化学的支持下， 计划，以及新技术计划的司 高级科学计算，King教授和Furlani博士 将实现大规模从头算电子结构 分布式存储器MIMD计算机上的计算。算法 将被设计为实现高效的处理器间 通信，负载均衡，消息传递重叠 计算能力和机器的可移植性。直接 自洽场计划将开发非常大的 轨道基组，例如，N=4000，在具有100或 更多处理器，5 MB本地内存，无磁盘 存储.积分赋值与矩阵对角化 计算负载以及矩阵存储器将被 分布在处理器上。应用程序都会包含 具有生物学意义且松散结合的大分子 分子簇短程动态电子关联 小原子、分子和可溶性模型系统将被 为推断下列结果而进行的调查： 精确的组态相互作用计算， 轨道基础设定极限。 %%% 该项目的成果将使超级计算机与 并行架构对化学家更有用， 可以在更大的物体上进行理论计算 有趣的化学系统

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.