标题： 通过轨道平均和构造积分的交换-相关势和能量密度 显示英文标题

标题： Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration

摘要： 通过使用轨道平均Kohn-Sham反演过程，推导了整数和分数电子数的交换-相关势vxc和能量密度exc。 反演的参考密度来自于斯莱特轨道基组中的全组态相互作用。 轨道平均势准确地捕捉了vxc的关键特征，包括渐近负的1/r衰减以及与氦到氖系列原子整数电子跃迁相关的台阶不连续性。 通过构建一个构造路径积分，生成了交换-相关能量密度exc。 能量密度与总Exc值有良好的一致性。 通过提供来自全组态相互作用的Kohn-Sham量，包括vxc、exc和台阶贡献，此工作流程在开发改进的XC泛函方面将发挥重要作用，这些泛函可以将波函数层面的准确性与密度泛函理论的计算效率结合起来。 显示英文摘要

摘要： Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration interaction in a Slater orbital basis. The orbital-averaged potentials accurately capture key features of vxc, including the asymptotic negative one over r decay and the step discontinuity associated with integer electron transitions for the series of atoms He through Ne. Exchange-correlation energy densities exc are produced through an aufbau path integral. The energy densities reach good agreement with total Exc values. By providing full configuration interaction-derived Kohn-Sham quantities, including vxc, exc, and step contributions, this workflow can be instrumental in the development of improved XC functionals that bridge wavefunction-level accuracy with the computational efficiency of density functional theory.