论文标题
超相关的单参数相关因子的性能：李子总能量和电离电势
Performance of a one-parameter correlation factor for transcorrelation: the Li-Ne total energies and ionization potentials
论文作者
论文摘要
在这项工作中，我们研究了基于单参数相关因子[JCP，154，8，2021]的最近提出的超相关方法（TC）方法的性能，用于涉及两个以上电子的系统。这种方法的好处依赖于其简单性，因为可以建立有效的数值分析方案来计算有效的TC Hamiltonian中发生的两体和三体积分。为了在给定的基因组中获得准确的基态能量，目前的TC方案与最近提出的TC-Full配置相互作用量子量蒙特卡洛法[JCP，151，6，2019]耦合。我们报告了李 - 内系列的基态总能量以及其第一阳离子，以越来越大的基础集合计算，并与涉及电子电子核心坐标的更详细的相关因子进行了比较。液化电势的数值结果表明，单参数相关因子的使用平均在三ZETA质量基础上仅带有相对于更复杂的相关因子的三重Zeta质量基碱基的精度（1.2 MH）。但是，在使用这种新型的单参数相关因子时，已经使用四倍 - Zeta质量基集可以在化学精度范围内产生结果。
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems involving more than two electrons. The benefit of such an approach relies on its simplicity as efficient numerical-analytical schemes can be set up to compute the two- and three-body integrals occuring in the effective TC Hamiltonian. To obtain accurate ground state energies within a given basis set, the present TC scheme is coupled to the recently proposed TC-full configuration interaction quantum Monte Carlo method [JCP, 151, 6, 2019]. We report ground state total energies on the Li-Ne series, together with their first cations, computed in increasing large basis sets and compare to more elaborate correlation factors involving electron-electron-nucleus coordinates. Numerical results on the Li-Ne ionization potentials show that the use of the single-parameter correlation factor brings on average only a slightly lower accuracy (1.2 mH) in a triple-zeta quality basis set with respect to a more sophisticated correlation factor. However, already using a quadruple-zeta quality basis set yields results within chemical accuracy to complete basis set limit results when using this novel single-parameter correlation factor.
