论文标题
相关性一致的有效核心电位，用于适用于平面波计算的3D过渡金属
Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations
论文作者
论文摘要
我们对相关性一致的有效电位（CCECPS）的新修改为$ 3D $元素的cr-Zn，其NE-CORE适用于平面波计算中的效率和低能截止。准确性的降低相当较小，因此构造与原始CCECP的总体准确性类别相同。由此产生的新结构与$ \ $ \ $ \ $低于$ 400 RY的能量截止作用，因此可以计算出具有平面波代码可行的过渡金属的大型系统。我们还为原子光谱和该修改后选项的分子测试提供了基本基准，我们将其表示为CCECP-SOFT。
We construct a new modification of correlation consistent effective potentials (ccECPs) for late $3d$ elements Cr-Zn with Ne-core that are adapted for efficiency and low energy cut-offs in plane wave calculations. The decrease in accuracy is rather minor so that the constructions are in the same overall accuracy class as the original ccECPs. The resulting new constructions work with energy cut-offs at or below $\approx$ 400 Ry and thus make calculations of large systems with transition metals feasible for plane wave codes. We provide also the basic benchmarks for atomic spectra and molecular tests of this modified option that we denote as ccECP-soft.
