Many-body approximations for atomic binding energies
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure of atoms, from Li through to Ne. These configuration-interact...
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Zusammenfassung: | We benchmark three standard approximations for the many-body problem -- the
Hartree-Fock, projected Hartree-Fock, and random phase approximations --
against full numerical configuration-interaction calculations of the electronic
structure of atoms, from Li through to Ne. These configuration-interaction
calculations used up to $2 \times 10^8$ uncoupled basis states, equivalent to $
10^7$ coupled basis states (configuration state functions.) Each method uses
exactly the same input, i.e., the same single-particle basis and Coulomb matrix
elements, so any differences are strictly due to the approximation itself.
Although it consistently overestimates the ground state binding energy, the
random phase approximation has the smallest overall errors; furthermore, we
suggest it may be useful as a method for efficient optimization of
single-particle basis functions. |
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DOI: | 10.48550/arxiv.1111.3998 |