4.7 Article

Bethe-Salpeter correlation energies of atoms and molecules

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JOURNAL OF CHEMICAL PHYSICS
卷 149, 期 14, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.5047030

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  1. Deutsche Forschungsgemeinschaft (DFG) [1807]
  2. DFG through the Transregional Collaborative Research Centre [88]

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A variety of approaches are presented for the computation of atomic and molecular correlation energies based on the Bethe-Salpeter equation in the framework of the adiabatic-connection fluctuation-dissipation theorem. The performance of the approaches is assessed by computing the total energies of the atoms H-Ne and the atomization energies of the high-accuracy extrapolated ab initio thermochemistry set of small molecules as well as by determining the bond lengths and harmonic vibrational frequencies of the metal monoxides MO with M=Ca-Zn. Published by AIP Publishing.

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