| Autor: |
Traore, Diata, Giner, Emmanuel, Toulouse, Julien |
| Rok vydání: |
2021 |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics, American Institute of Physics, 2022, 156 (044113) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1063/5.0076128 |
| Popis: |
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional model Hamiltonian with delta-potential interactions which has the advantage of making easier to perform a more systematic analysis than for three-dimensional Coulombic systems while keeping the essence of the slow basis convergence problem of wave-function methods. We provide some mathematical details about the theory and propose a new variant of basis-set correction which has the advantage of being suited to the development of an adapted local-density approximation. We show indeed how to develop a local-density approximation for the basis-set correction functional which is automatically adapted to the basis set employed, without resorting to range-separated density-functional theory as in previous works, but using instead a finite uniform electron gas whose electron-electron interaction is projected on the basis set. The work puts the basis-set correction theory on firmer grounds and provides an interesting strategy for the improvement of this approach. |
| Databáze: |
arXiv |
| Externí odkaz: |
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