期刊
JOURNAL OF CHEMICAL PHYSICS
卷 150, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5081674
关键词
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资金
- Heidelberg Graduate School Mathematical and Computational Methods for the Sciences - German Research Foundation [GSC 220]
- Research Unit Intermolecular and Interatomic Coulombic Decay - German Research Foundation [FOR 1789]
A novel efficient implementation of the non-Dyson algebraic diagrammatic construction (ADC) scheme of the (N 1)-part of the electron propagator up to third order of perturbation theory is presented. Due to the underlying spin-orbital formulation, for the first time, the computation of ionization potentials of open-shell radicals is thus possible via non-Dyson ADC schemes. Thorough evaluation of the accuracy, applicability, and capabilities of the new method reveals a mean error of 0.15 eV for closed- as well as open-shell atoms and molecules.
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