Fragment Exchange Potential for Realizing Pauli Deformation of Interfragment Interactions
Fragment Exchange Potential for Realizing Pauli Deformation of Interfragment Interactions
复制标题
实现片段间相互作用泡利变形的片段交换潜力
DOI：
10.1021/acs.jpclett.0c00933
复制
发表时间：
2020-05-21
影响因子：
5.7
通讯作者：
Gao, Jiali
中科院分区：
文献类型：
--
作者：
Chen, Xin;Gao, Jiali
在基于片段的方法中，单体之间缺乏明确的短程交换相互作用可能导致电荷密度的非物理变形。在这项研究中，我们描述了一个片段交换势（XFP）明确占碎片间泡利变形。在我们的实现中，Kohn-Sham交换势与汤川势一起被沿着。该方法已得到验证，通过比较计算的交换能，使用XFP势与从反对称碎片轨道上的S66 x8数据集包含528双分子相互作用的平衡和任意几何形状的结果。人们还发现，只需要在原子的货车德瓦尔斯接触内部署数值网格，显着减少了小，但额外的计算成本。我们预计，这里提出的XFP可以应用于大分子的分子动力学模拟，使用基于片段的量子力学势与改进的SCF收敛性和计算精度。
In fragment-based methods, the lack of explicit short-range exchange interactions between monomers can result in unphysical deformation in charge density. In this study, we describe a fragment exchange potential (XFP) to explicitly account for interfragmental Pauli deformation. In our implementation, a Kohn-Sham exchange potential is adopted along with the Yukawa potential. The method has been validated by comparison of the computed exchange energies using the XFP potential with results obtained from antisymmetrized fragmental orbitals on the S66x8 data set containing 528 bimolecular interactions of equilibrium and arbitrary geometries. It was also found that it is only necessary to deploy numerical grids on atoms within their van der Waals contacts, significantly reducing the small, albeit extra, computational cost. We anticipate that the XFP presented here may be applied to molecular dynamics simulations of macromolecules using a fragment-based quantum mechanical potential with improved SCF convergence and computational accuracy.