论文标题
RPA相关能的平面波基集校正方法
Plane wave basis set correction methods for RPA correlation energies
论文作者
论文摘要
从随机相近似的电子相关能相对于平面波集尺寸缓慢收敛。我们研究了可以使用短距离局部密度功能来说明基础设置不完全误差的条件。此外，我们根据均匀电子气体的Lindhard响应函数提出了一个单发外推方案。不同的基集校正方法用于计算不同键合类型的原型固体的平衡晶格常数。
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the basis set incompleteness error. Furthermore, we propose a one-shot extrapolation scheme based on the Lindhard response function of the homogeneous electron gas. The different basis set correction methods are used to calculate equilibrium lattice constants for prototypical solids of different bonding types.
