Tyagi Sandeep, Arnold Axel, Holm Christian
Frankfurt Institute for Advanced Studies, Frankfurt am Main, Germany.
J Chem Phys. 2008 Nov 28;129(20):204102. doi: 10.1063/1.3021064.
A fast algorithm for dealing with electrostatic interactions in partially periodic systems that are confined along the nonperiodic direction by two planar dielectric interfaces is presented. The method is a generalization of the electrostatic layer correction (ELC) method of Arnold et al. [J. Chem. Phys. 117, 2496 (2002)], and employs an exact relation between the 2D+h system and a three-dimensional (3D) periodic system. The terms connecting the two systems can be evaluated linearly in the number of charges. Thus, the method shows overall the scaling of the underlying method employed to handle the Coulombic 3D case. Moreover, our algorithm can accurately handle multiple polarization image charges due to the dielectric interfaces as well as all the periodic images due to the periodic boundary conditions and has full control over the errors depending on the underlying method used for the 3D periodic case.
提出了一种用于处理部分周期系统中静电相互作用的快速算法，该系统在非周期方向上由两个平面介电界面限制。该方法是Arnold等人[《化学物理杂志》117, 2496 (2002)]的静电层校正(ELC)方法的推广，并采用了二维+h系统与三维(3D)周期系统之间的精确关系。连接两个系统的项可以根据电荷数量线性评估。因此，该方法总体上显示了用于处理库仑3D情况的基础方法的缩放比例。此外，我们的算法可以准确处理由于介电界面产生的多个极化镜像电荷以及由于周期性边界条件产生的所有周期镜像，并且可以根据用于3D周期情况的基础方法完全控制误差。
