【摘要】 对以密度泛函理论和电负性均衡原理为基础发展的原子-键电负性均衡方法中的σπ模型(ABEEM σπ模型)进行分析得出,利用该模型计算分子体系的电荷分布时,最耗费时间的部分是求解线性方程组.根据解线性方程组的串行程序,我们提出在并行环境下不带平方根的Cholesky分解方法.结果表明,利用改编后的并行程序能快速而准确地计算分子的电荷分布,算法随着矩阵规模的增大,并行效率也随之增高,即分子体系越大结果越理想.因此本算法适用于大规模问题的计算.更多还原

【Abstract】 Analysis on the atom-bond electronegativity equalization method σπ model ABEEM σπ, which is based on density functional theory and electronegtivity equalization principle, shows that the most time-consuming part of ABEEM σπ for calculating charge distribution in a molecule is to solve the linear equations. Here we developed a parallel Cholesky decomposition algorithm without square root in parallel environment, which based on a serial program. The parallelized version of the ABEEM σπ program shows promising results, especially on a sweeping system, and this program is suitable for the computation of large molecular systems.更多还原