大分子电子结构计算算法的并行实现问题

2008 Third International Conference on Dependability of Computer Systems DepCoS-RELCOMEX Pub Date : 2008-06-26 DOI:10.1109/DepCoS-RELCOMEX.2008.24

A. Chernetsov, Olga Shamayeva

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引用次数: 0

摘要

描述了用自洽忽略微分重叠净化法计算大分子电子结构时有效计算的组织问题。提出了问题的数学模型。研究了稀疏分子正则纯化的半经验方法。分析了一种利用MPI和Fortran95并行实现块三对角矩阵计算的算法。

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Problems of Parallel Realization of Algorithms Calculation of Electronic Structure of Large Molecules

The problem of the organization of effective computations for the calculation of electronic structure of large molecules using self-consistent neglect differential overlap purification method is described. A mathematical model of problem is presented. Semiempirical method of canonical purification for sparse molecules is examined. A parallel implementation algorithms of calculation in the case of block-tridiagonal matrixes using MPI and Fortran95 is analyzed.

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2008 Third International Conference on Dependability of Computer Systems DepCoS-RELCOMEX

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