Excitation energies from Görling-Levy perturbation theory along the range-separated adiabatic connection
Excitation energies from Görling-Levy perturbation theory along the range-separated adiabatic connection
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沿范围分离绝热连接的 Görling-Levy 微扰理论的激发能
DOI：
10.1080/00268976.2017.1422811
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发表时间：
2018
影响因子：
1.7
通讯作者：
Rebolini E
中科院分区：
文献类型：
--
作者：
Rebolini E
采用基于Görling-Levy （GL）的沿距离分离绝热连接的微扰理论计算了电子激发能。与基于Rayleigh-Schrödinger （RS）的微扰理论相比，基于gl的微扰理论使基态密度在每一阶都保持恒定，从而给出了正确的每一阶电离能。在不引入任何密度泛函近似的情况下，对氦、铍原子和氢分子在微扰中最高一阶的激发态能进行了数值计算。与基于rs的微扰理论相比，基于gl的微扰理论给出了更精确的里德伯态激发态能，但价态激发态能相似。
A Görling–Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with the Rayleigh–Schrödinger (RS)-based perturbation theory this GL-based perturbation theory keeps the ground-state density constant at each order and thus gives the correct ionisation energy at each order. Excitation energies up to first order in the perturbation have been calculated numerically for the helium and beryllium atoms and the hydrogen molecule without introducing any density-functional approximations. In comparison with the RS-based perturbation theory, the present GL-based perturbation theory gives much more accurate excitation energies for Rydberg states but similar excitation energies for valence states.