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• W2076554597 abstract "The transition operator method combined with second-order, self-energy corrections to the electron propagator (TOEP2) may be used to calculate valence and core-electron binding energies. This method is tested on a set of molecules to assess its predictive quality. For valence ionization energies, well known methods that include third-order terms achieve somewhat higher accuracy, but only with much higher demands for memory and arithmetic operations. Therefore, we propose the use of the TOEP2 method for the calculation of valence electron binding energies in large molecules where third-order methods are infeasible. For core-electron binding energies, TOEP2 results exhibit superior accuracy and efficiency and are relatively insensitive to the fractional occupation numbers that are assigned to the transition orbital." @default.
• W2076554597 created "2016-06-24" @default.
• W2076554597 creator A5044149120 @default.
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• W2076554597 date "2007-10-04" @default.
• W2076554597 modified "2023-10-18" @default.
• W2076554597 title "Assessment of transition operator reference states in electron propagator calculations" @default.
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• W2076554597 doi "https://doi.org/10.1063/1.2784638" @default.
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