Efficient evaluation of the Coulomb force in density-functional theory calculations
Efficient evaluation of the Coulomb force in density-functional theory calculations
复制标题
密度泛函理论计算中库仑力的有效评估
DOI：
10.1063/1.1357441
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发表时间：
2001
影响因子：
4.4
通讯作者：
M. Head‐Gordon
中科院分区：
文献类型：
--
作者：
Y. Shao;C. A. White;M. Head‐Gordon
密度泛函理论计算中的库仑力基于近场（NF）和远场（FF）相互作用的划分进行了有效的评估。对于NF贡献，我们在之前的J矩阵引擎方法的基础上开发了J力引擎方法，并且在没有任何近似的情况下比导数电子排斥积分计算提供了显著的加速。在水团簇和线性烷烃的试验计算中，在3-21G的基础上计算NF力的计算机时间减少了5-7倍，在6-31G的基础上计算时间减少了6-8倍。通过对连续快速多极法的一般化处理，发现FF的计算成本与能量评估的计算成本相当。
The Coulomb force in density-functional theory calculations is efficiently evaluated based on a partitioning into near-field (NF) and far-field (FF) interactions. For the NF contributions, a J force engine method is developed based on our previous J matrix engine methods, and offers a significant speedup over derivative electron repulsion integral evaluation, without any approximation. In test calculations on water clusters and linear alkanes, the computer time for the NF force is reduced by a factor of 5–7 with a 3-21G basis set and 6–8 with a 6-31G** basis set. The FF force is treated by a generalization of the continuous fast multipole method, and the FF computational cost is found to be comparable to that of an energy evaluation.