论文标题
通过明确相关和投影仪增强波的方法，接近DRPA相关能的基础限制
Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods
论文作者
论文摘要
直接随机相位近似（DRPA）用于计算和比较使用平面波和高斯型轨道的热集和10个G2-1集的选定分子。我们描述了详细的程序，以获得维也纳AB-Initio仿真软件包（VASP）中实现的投影仪增强波（PAW）方法的高度准确且收敛的结果，以及在Turbomole软件包中实现的明确相关的DRPA-F12方法。这两种方法在化学精度（1 kcal/mol）中对于所有被考虑的分子的雾化能，包括确切的交换和DRPA。对于精确交换（使用密度函数理论轨道评估）和0.33 kcal/mol的根平均值偏差为0.41 kcal/mol，用于精确交换以及随机相近似。
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures to obtain highly accurate and well converged results for the projector augmented-wave (PAW) method as implemented in the Vienna Ab-initio Simulation Package (VASP) as well as the explicitly correlated dRPA-F12 method as implemented in the TURBOMOLE package. The two approaches agree within chemical accuracy (1 kcal/mol) for the atomization energies of all considered molecules, both for the exact exchange as well as for the dRPA. The root mean-square deviation is 0.41 kcal/mol for the exact exchange (evaluated using density functional theory orbitals) and 0.33 kcal/mol for exact exchange plus the random-phase approximation.
