Article Dans Une Revue SciPost Physics Année : 2020

Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation

Résumé

Since the ’30s the interatomic potential of the beryllium dimer Be _2 2 has been both an experimental and a theoretical challenge. Calculating the ground-state correlation energy of Be _2 2 along its dissociation path is a difficult problem for theory. We present ab initio many-body perturbation theory calculations of the Be _2 2 interatomic potential using the GW G W approximation and the Bethe-Salpeter equation (BSE). The ground-state correlation energy is calculated by the trace formula with checks against the adiabatic-connection fluctuation-dissipation theorem formula. We show that inclusion of GW G W corrections already improves the energy even at the level of the random-phase approximation. At the level of the BSE on top of the GW G W approximation, our calculation is in surprising agreement with the most accurate theories and with experiment. It even reproduces an experimentally observed flattening of the interatomic potential due to a delicate correlations balance from a competition between covalent and van der Waals bonding.

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hal-04155679 , version 1 (07-07-2023)

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Jing Li, Ivan Duchemin, Xavier Blase, Valerio Olevano. Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation. SciPost Physics, 2020, 8, pp.020. ⟨10.21468/scipostphys.8.2.020⟩. ⟨hal-04155679⟩
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