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Representation of the virtual space in extended systems – a correlation energy convergence study
- Source :
- 'Molecular Physics ', vol: 118, pages: e1733118-1-e1733118-11 (2020)
- Publication Year :
- 2020
-
Abstract
- We present an investigation of the convergence behaviour of the local second-order Møller-Plesset perturbation theory (MP2) correlation energy toward the canonical result for three insulating crystals with either projected atomic orbitals (PAOs) or various orthonormal representations of the virtual orbital space. Echoing recent results for finite molecular systems, we find that significantly fewer PAOs than localised orthonormal virtual orbitals are required to reproduce the canonical correlation energy. We find no clear-cut correlation between conventional measures of orbital locality and the ability of the representation to span the excitation space of local domains. We show that the PAOs of the reference unit cell span parts of the excitation space that can only be reached with distant local orthonormal virtual orbitals.
- Subjects :
- 010304 chemical physics
Biophysics
Representation (systemics)
Virtual space
010402 general chemistry
Condensed Matter Physics
01 natural sciences
0104 chemical sciences
Correlation
0103 physical sciences
Convergence (routing)
Physics::Atomic and Molecular Clusters
Applied mathematics
Physical and Theoretical Chemistry
Perturbation theory
Molecular Biology
Energy (signal processing)
Mathematics
Subjects
Details
- ISSN :
- 00268976
- Database :
- OpenAIRE
- Journal :
- 'Molecular Physics ', vol: 118, pages: e1733118-1-e1733118-11 (2020)
- Accession number :
- edsair.doi.dedup.....4ad83752328e3efc9efd469bdb457837