论文标题
模型和校正：电子相互作用的范围分离 - 来自密度功能理论的教训
Models and corrections: range separation for electronic interaction -- lessons from density functional theory
论文作者
论文摘要
具有远距离相互作用的模型汉密尔顿人产生的能量，这些能量会考虑到短距离电子 - 电子相互作用的普遍行为。尽管本文的目的是探索使用密度函数与范围分离结合的基础，但所提供的近似值可以在没有它们的情况下使用，如和谐的计算所示。在模型系统接近库仑系统时的制度中，它们允许在不利用Hohenberg-Kohn定理的情况下计算基态，激发状态和性质。渐近地，该技术是可改进的，允许进行验证结果的错误估计。还提出了一些以纠正这种精神纠正有限基集错误的考虑因素。与当前对密度功能近似的理解相关，只要这些结果是准确的，结果与后者获得的结果相当。
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the foundations of using density functionals combined with range separation, the approximations presented can be used without them, as illustrated by a calculation on Harmonium. In the regime when the model system approaches the Coulomb system, they allow the calculation of ground states, excited states, and properties, without making use of the Hohenberg-Kohn theorem. Asymptotically, the technique is improvable, allows for error estimates that can validate the results. Some considerations for correcting the errors of finite basis sets in this spirit are also presented. Being related to the present understanding of density functional approximations, the results are comparable to those obtained with the latter, as long as these are accurate.
