论文标题
大型系统对CC2身份的随机分辨率：地面特性
Stochastic resolution of identity to CC2 for large systems: ground-state properties
论文作者
论文摘要
身份方法（SRI）的随机分辨率应用于二阶耦合群集单打和双打模型（CC2）模型，以计算地面能量。利用一组随机轨道来优化CC2中昂贵的张量收缩步骤，我们大大降低了整体计算成本。与RI-CC2模型相比，SRI-CC2从O（n^5）到O（n^3）的缩放缩小缩小缩小，其中n是系统尺寸的量度。将SRI-CC2应用于一系列氢二聚体链时，我们证明SRI-CC2准确地再现了相关能量的RI-CC2结果，并表现出O（NH^2.71）的缩放（NH^2.71），而NH为NH是氢原子的数量。我们使用不同系统和基集的计算显示了标准偏差的小变化，这表明我们对各种系统的方法的广泛适用性。
A stochastic resolution of identity approach (sRI) is applied to the second-order coupled cluster singles and doubles (CC2) model to calculate the ground-state energy. Utilizing a set of stochastic orbitals to optimize the expensive tensor contraction steps in CC2, we greatly reduce the overall computational cost. Compared with the RI-CC2 model, the sRI-CC2 achieves scaling reduction from O(N^5) to O(N^3), where N is a measure for the system size. When applying the sRI-CC2 to a series of hydrogen dimer chains, we demonstrate that the sRI-CC2 accurately reproduces RI-CC2 results for the correlation energies and exhibits a scaling of O(NH^2.71), with NH being the number of hydrogen atoms. Our calculations with different systems and basis sets show small changes in standard deviations, which indicates a broad applicability of our approach to various systems.
