Since the '30s the interatomic potential of the beryllium dimer Be$_2$ has been both an experimental and a theoretical challenge. Calculating the ground-state correlation energy of Be$_2$ along its dissociation path is a difficult problem for theory. We present ab initio many-body perturbation theory calculations of the Be$_2$ interatomic potential using the GW 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 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 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.
Cited by 1
Pierre-François Loos et al., Pros and Cons of the Bethe–Salpeter Formalism for Ground-State Energies
J. Phys. Chem. Lett. 11, 3536 (2020) [Crossref]
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- 1 2 3 Jing Li,
- 2 Ivan Duchemin,
- 1 3 Xavier Blase,
- 1 3 4 Valerio Olevano