长程组态相互作用与从头算短程修正及渐近下界
Long-range configuration interaction with an ab initio short-range correction and an asymptotic lower bound
AI总结：
本文提出一种基于微扰理论的短程修正方法，用于长程选择性组态相互作用计算，无需拟合参考数据，适用于基态和激发态，并在物理相互作用逼近时提供能量下界，在化学精度内优于短程密度泛函近似。
摘要：
基于微扰理论考虑，推导了长程选择性组态相互作用计算的短程修正，并将其应用于谐波原子（对某些低激发态，电子数为二至六个）。未使用对参考数据的拟合，该方法适用于基态和激发态。当物理相互作用被逼近时，所推导的公式是严格的。在此条件下，二阶表达式为长程全组态相互作用能量提供了下界。电子间距离约为一个原子单位时的长程/短程相互作用分离，在化学精度内提供了总能量，并且对于所研究的系统，其结果优于短程密度泛函近似。
英文摘要：
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to reference data is used, and the method is applicable to ground and excited states. The formulas derived are rigorous when the physical interaction is approached. In this regime, the second-order expression provides a lower bound to the long-range full configuration interaction energy. A long-range/short-range separation of the interaction between electrons at a distance of the order of one atomic unit provides total energies within chemical accuracy, and, for the systems studied, provide better results than short-range density functional approximations.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
