论文标题
远程两电子积分张量的分解结构及其在量子化学中的应用
Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry
论文作者
论文摘要
我们介绍了两种新的近似方法，以评估远程库仑电位的数值评估以及所得的高维两电子积分张量（TEI），并在分子模拟中产生远距离相互作用。第一种方法利用了通过二维Chebyshev插值与高斯正交相结合的压缩的两电子积分的张力结构。第二种方法基于快速多极方法（FMM）。高质量基础上不同中型分子的数值实验概述了两种方法的效率。本文提供了详细的算法以及引入方法的数值比较。
We introduce two new approximation methods for the numerical evaluation of the long-range Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interactions arising in molecular simulations. The first method exploits the tensorized structure of the compressed two-electron integrals obtained through two-dimensional Chebyshev interpolation combined with Gaussian quadrature. The second method is based on the Fast Multipole Method (FMM). Numerical experiments for different medium size molecules on high quality basis sets outline the efficiency of the two methods. Detailed algorithmic is provided in this paper as well as numerical comparison of the introduced approaches.
