论文标题
有效地实施原子电位的叠加，以高斯基集的电子结构计算初始猜测
Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
论文作者
论文摘要
最近已证明原子电位（SAP）方法的叠加是初始化电子结构计算的一种简单有效的方法[S. Lehtola，J。Chem。理论计算。 15，1593（2019）]。在这里，我们研究了完全数值密度功能的有效电位与固定配置的有效潜在计算之间的差异。我们发现，差异很小，总体上很小，并选择在局部密度近似值的理论近似水平上，在Hartree-fock密度上计算出的理论水平是良好的折衷。在这种理论水平上，也发现不同原子构构产生的电位之间的差异很小。 此外，我们讨论了通过误差函数对SAP实施的有效高斯基 - 基础拟合完全数值原子径向电位。从拟合电位中获得的猜测可以轻松地在任何高斯基础量子化学代码中实现，以两电子积分来实现。据报道，涵盖从H到OG的整个元素周期表的拟合，以使用完全数值的方法进行的非相对论和完全相对论的四组分计算。
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the differences between effective potentials from fully numerical density functional and optimized effective potential calculations for fixed configurations. We find that the differences are small, overall, and choose exchange-only potentials at the local density approximation level of theory computed on top of Hartree-Fock densities as a good compromise. The differences between potentials arising from different atomic configurations are also found to be small at this level of theory. Furthermore, we discuss the efficient Gaussian-basis implementation of SAP via error function fits to fully numerical atomic radial potentials. The guess obtained from the fitted potentials can be easily implemented in any Gaussian-basis quantum chemistry code in terms of two-electron integrals. Fits covering the whole periodic table from H to Og are reported for non-relativistic as well as fully relativistic four-component calculations that have been carried out with fully numerical approaches.
