Dual-Level Hierarchical Scheme for Linear-Scaling Divide-and-Conquer Correlation Theory

摘要

A dual-level hierarchical scheme for the linear-scaling divide-and-conquer (DC)-based correlation theory is presented as a combination of dual-buffer and dual-basis approaches. Although the dual-basis approach has been well developed, the dual-buffer approach is specific for the DC correlation method and based on the different interaction lengths between the Hartree-Fock and correlation methods. This study performs numerical assessments of the dual-buffer DC-MP2 (second-order Moller-Plesset perturbation) systematically.