论文标题
分子两电子积分近似的原子密度拟合基函数的优化
Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations
论文作者
论文摘要
设计原子密度拟合基础函数的一般程序是在精确度和数值稳定性之间的平衡设计。给定单电子波函数和能量，将权重分配给产品密度，对它们对交换和二阶相关能量的贡献进行建模，并将简单的加权误差度量最小化。优化了一般合同的高斯辅助基集以匹配波函数基集[D. N. Laikov，理论。化学ACC。 138，40（2019）]对于标量相关近似中的所有102个元素[D. N. Laikov，J。Chem。物理。 150，061102（2019）]。
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the product densities, modeling their contribution to the exchange and second-order correlation energy, and a simple weighted error measure is minimized. Generally-contracted Gaussian auxiliary basis sets are optimized to match the wavefunction basis sets [D. N. Laikov, Theor. Chem. Acc. 138, 40 (2019)] for all 102 elements in a scalar-relativistic approximation [D. N. Laikov, J. Chem. Phys. 150, 061102 (2019)].
