Converging many-body correlation energies by means of sequence extrapolation
We present an extrapolation scheme for the correlation energy in many-body theory that requires only a relatively small fraction of the orbitals spanning the virtual space but recovers nearly the whole dynamic correlation energy, independently of the single- or multi-reference nature of the problem....
Gespeichert in:
Veröffentlicht in: | The Journal of chemical physics 2018-01, Vol.148 (3), p.034107-034107 |
---|---|
Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Zusammenfassung: | We present an extrapolation scheme for the correlation energy in many-body theory that
requires only a relatively small fraction of the orbitals spanning the virtual space but
recovers nearly the whole dynamic correlation energy, independently of the single- or
multi-reference nature of the problem. Applications to both ground-state chemistry and
photochemistry are discussed that clearly show how such an extrapolation scheme can be
used to overcome the scaling walls in ab initio quantum chemistry arising
from the sheer number of molecular orbitals needed for very accurate calculations. |
---|---|
ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.5000783 |