二阶Møller-Plesset微扰理论的引导随机能域表述
A guided stochastic energy-domain formulation of the second order Møller-Plesset perturbation theory
摘要：
我们在能量域中开发了另一种公式来计算二阶Møller-Plesset（MP2）微扰能量。该方法是基于重复选择四个随机能量使用不可分离的指导功能，过滤四个随机轨道在这些能量，并平均得到的库仑矩阵元素，以获得统计估计的MP2相关能量。与我们的时域公式相比，本方法对于量子化学和实空间/平面波基组都是有用的。MP2计算的缩放与系统大小大致呈线性关系，为研究大型系统中的色散能提供了有用的工具。这是证明了64富勒烯的SZ的基础上的结构，以及硅纳米晶体使用真实空间网格。
英文摘要：
We develop an alternative formulation in the energy-domain to calculate the second order Møller-Plesset (MP2) perturbation energies. The approach is based on repeatedly choosing four random energies using a non-separable guiding function, filtering four random orbitals at these energies, and averaging the resulting Coulomb matrix elements to obtain a statistical estimate of the MP2 correlation energy. In contrast to our time-domain formulation, the present approach is useful for both quantum chemistry and real-space/plane wave basis sets. The scaling of the MP2 calculation is roughly linear with system size, providing a useful tool to study dispersion energies in large systems. This is demonstrated on a structure of 64 fullerenes within the SZ basis as well as on silicon nanocrystals using real-space grids.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
