AI 中文总结
本文提出带Epstein-Nesbet重整化分母的三阶ADC方法，在闭壳层分子IP基准集上精度较标准ADC(3)提升近4倍，优于标准ADC，精度介于EOM-CCSD与EOM-CCSDT之间。
AI 中文摘要
电子自能的代数图构造（ADC）基于Møller-Plesset微扰理论，其顶点包含未重整化的能量分母，无法描述激发态关联对Hartree-Fock激发的重整化作用。本文研究表明，电子哈密顿量的Epstein-Nesbet（EN）分块可克服该缺陷，且无需额外计算成本，它通过引入重整化分母，以无穷阶求和的方式处理粒子-粒子T矩阵近似下对传播子描述的梯子图对角元。带EN重整化分母的三阶ADC，在闭壳层分子电离势（IP）的挑战性基准集上，相比标准ADC(3)的精度提升近4倍，达到EOM-CCSD与EOM-CCSDT之间的精度；对于开壳层体系，精度提升虽稍小，但仍优于标准ADC。
英文摘要
The algebraic diagrammatic construction (ADC) of the electronic self-energy is based on Moller-Plesset perturbation theory. Its vertices contain bare energy denominators that do not capture renormalization of Hartree-Fock excitations through excited-state correlations. As we show here, Epstein-Nesbet (EN) partitioning of the electronic Hamiltonian overcomes this deficiency at zero extra cost by introducing dressed denominators that resum to infinite order the diagonal elements of ladder diagrams described by the pair propagator in the particle-particle $T$-matrix approximation. Third-order ADC with EN-dressed denominators leads to an almost fourfold increase in accuracy compared to standard ADC(3) on a challenging benchmark set for IPs of closed-shell molecules, reaching an accuracy between EOM-CCSD and EOM-CCSDT. For open-shell systems, the gains in accuracy are more modest, but standard ADC is nevertheless outperformed.
