标题： 使用库仑衰减方法的双杂化密度泛函理论 显示英文标题

标题： Double hybrid density-functional theory using the Coulomb-attenuating method

摘要： 在范围分离密度泛函微扰理论框架下，研究了库仑衰减双杂化近似的严格表述。 第一个模型依赖于一个完全长程相互作用的辅助系统，类似于最近由Cornaton {\it 等} [Phys. Rev. A 88, 022516 (2013)] 提出的全范围积分的范围分离双杂化模型（RSDHf）。 通过二阶恢复的能量表达式随后线性依赖于控制库仑衰减的参数 $\alpha$ 和 $\beta$。 讨论了前三个稀有气体二聚体的结果以及参数的最佳选择。 尽管需要在一个更大的测试集上进行校准研究，但似乎在这个第一种表述中，如果 $\alpha+\beta$ 相对远离 1，该方法可能会显著过紧结合。 如果微扰理论依赖于一个部分长程相互作用的系统，可能会获得更多的参数灵活性。 在这种情况下，能量不再线性依赖于 $\alpha$ 和 $\beta$。 这种方法的实现和校准将留待未来工作。 显示英文摘要

摘要： Rigorous formulations of Coulomb-attenuating double hybrid approximations are investigated in the framework of range-separated density-functional perturbation theory. The first one relies on a fully long-range-interacting auxiliary system, by analogy with the range-separated double hybrid model with full-range integrals (RSDHf) recently proposed by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)]. The energy expression recovered through second order is then linear in the parameters $\alpha$ and $\beta$ that control the Coulomb attenuation. Results obtained for the first three noble-gas dimers as well as the optimal choice for the parameters are discussed. Even though a calibration study on a larger test set would be necessary it appears that, in this first formulation, $\alpha+\beta$ should be relatively close to 1 otherwise the method may overbind significantly. More flexibility in the parameters might be obtained if the perturbation theory relies on a partially long-range-interacting system. In this case the energy is not linear anymore in $\alpha$ and $\beta$. The implementation and calibration of such an approach is left for future work.