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Can I read Pros and Cons of the Bethe–Salpeter Formalism for Ground-State Energies on EtoBox?
Pros and Cons of the Bethe–Salpeter Formalism for Ground-State Energies by Loos, Pierre-François; Scemama, Anthony; Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier is a Materials Science article available to read on EtoBox.
What is Pros and Cons of the Bethe–Salpeter Formalism for Ground-State Energies about?
The combination of the many-body Green's function approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent density functional theory (TD-DFT) for computing vertical transition energies and oscillator strengths in molecular systems. The BSE formalism can also be employed to compute ground-state correlation energies thanks to the adiabatic-connection fluctuation-dissipation theorem (ACFDT). Here, we study the topology of the ground-state potential energy surfaces (PESs) of several diatomic molecules near their equilibrium bond length. Using comparisons with state-of-art computational approaches (CC3), we show that ACFDT@BSE is surprisingly accurate and can even compete with lower-order coupled cluster methods (CC2 and CCSD) in terms of total energies and equilibrium bond distances for the considered systems. However, we sometimes observe unphysical irregularities on the ground-state PES in relation with difficulties in the identification of a few quasiparticle energies.
Who reads Pros and Cons of the Bethe–Salpeter Formalism for Ground-State Energies?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Loos, Pierre-François; Scemama, Anthony; Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier
- Publisher
- American Chemical Society; American Chemical Society (ACS); Publons (ISSN 1948-7185)
- Published
- 2020
- Language
- EN
- Field
- Materials Science (Physical Sciences)