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Models and corrections: Range separation for electronic interaction—Lessons from density functional theory
- Source :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 2020, 153 (16), pp.160901. ⟨10.1063/5.0028060⟩
- Publication Year :
- 2020
- Publisher :
- HAL CCSD, 2020.
-
Abstract
- International audience; Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the foundations of using density functionals combined with range separation, the approximations presented can be used without them, as illustrated by a calculation on Harmonium. In the regime when the model system approaches the Coulomb system, they allow the calculation of ground states, excited states, and properties, without making use of the Hohenberg-Kohn theorem. Asymptotically, the technique is improvable, allows for error estimates that can validate the results. Some considerations for correcting the errors of finite basis sets in this spirit are also presented. Being related to the present understanding of density functional approximations, the results are comparable to those obtained with the latter, as long as these are accurate.
- Subjects :
- Separation (statistics)
FOS: Physical sciences
General Physics and Astronomy
010402 general chemistry
01 natural sciences
Physics - Chemical Physics
0103 physical sciences
Coulomb
Statistical physics
Physical and Theoretical Chemistry
density functional theory
perturbation theory
Chemical Physics (physics.chem-ph)
Physics
range separation
010304 chemical physics
Basis (linear algebra)
asymptotic series
0104 chemical sciences
Range (mathematics)
Excited state
Density functional theory
systematic improvement
Perturbation theory (quantum mechanics)
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Asymptotic expansion
Subjects
Details
- Language :
- English
- ISSN :
- 00219606 and 10897690
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 2020, 153 (16), pp.160901. ⟨10.1063/5.0028060⟩
- Accession number :
- edsair.doi.dedup.....094d9c064e7f346b4ff241f9290a4e80
- Full Text :
- https://doi.org/10.1063/5.0028060⟩