Fast evaluation of the Coulomb energy for electron densities
Fast evaluation of the Coulomb energy for electron densities
复制标题
快速评估电子密度的库仑能
DOI：
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发表时间：
1997
期刊：
影响因子：
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通讯作者：
Weitao Yang
中科院分区：
文献类型：
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作者：
J. Pérez;Weitao Yang
电子密度与其自身的库仑相互作用的评估主导了密度泛函理论计算的成本，由于其与系统大小的二次标度。在粒子系统的模拟中发现了类似的问题，其中成本由粒子-粒子相互作用主导。最近，我们提出了一个简单的方法来解决粒子-粒子问题[J。M。Perez-Jorda和W. Yang，Chem. Phys. Lett. 247，484（1995）]。在本文中，我们的计划被推广到密度，特别是高斯基函数的计算。近线性缩放观察到约400个第一行原子的分子。对于这些分子，观察到CPU时间节省高达一个数量级。该方法区分本地化和扩散分布在一个更简单的方式比其他提出的方法。
The evaluation of the Coulomb interaction of the electron density with itself dominates the cost of a density-functional theory calculation, due to its quadratic scaling with the size of the system. A similar problem is found in simulations of systems of particles, where the cost is dominated by the particle–particle interactions. Recently, we have presented a simple method for the particle–particle problem [J. M. Perez-Jorda and W. Yang, Chem. Phys. Lett. 247, 484 (1995)]. In this paper, our scheme is generalized to densities, in particular for calculations with Gaussian basis functions. Near linear scaling is observed for molecules with about 400 first-row atoms. CPU time savings of up to one order of magnitude are observed for these molecules. The method distinguishes between localized and diffuse distributions in a much simpler way than in other proposed approaches.