论文标题
从头算有效的单电子电位运营商。 ii。在有效碎片电势中施用交换 - 抑制能
Ab Initio Effective One-Electron Potential Operators. II. Applications for Exchange-Repulsion Energy in Effective Fragment Potentials
论文作者
论文摘要
在论文I中，引入并证明了有效的单电子电势（OEP）方法，是一种有效的方法，用于减少有效片段电位方法（EFP2）内电荷转移相互作用能量的计算成本，平均要素不再是20个基于EFP2基于EFP2的复杂系统模拟中的瓶颈。在这里，OEP技术用于提高计算效率，以通过重新定义Murrell等人的一阶排斥项来评估交换抑制EFP2相互作用能量。 [Murrell等人，Proc。 R. Soc。伦敦。 A 284，566（1965）]通过不完整的辅助基础进行扩展密度拟合。在提议的方法中，不再需要评估动能积分，与原始EFP2公式相比，计算成本大约可以降低1.5倍。
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment potential method (EFP2) by an average factor of 20, making it no longer a bottleneck in EFP2-based simulations of complex systems. Here, the OEP technique is used to enhance computational efficiency in evaluating the exchange-repulsion EFP2 interaction energy by redefining the first-order repulsive term of Murrell et al. [Murrell et al., Proc. R. Soc. Lond. A 284, 566 (1965)] through the extended density fitting in incomplete auxiliary basis. In the proposed approach the evaluation of the kinetic energy integrals is no longer required and the computational cost can be reduced roughly by a factor of 1.5 as compared to the original EFP2 formulation.
