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Article Dans Une Revue Journal of Chemical Physics Année : 2022

Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model

Résumé

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.
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Dates et versions

hal-03391682 , version 2 (21-10-2021)
hal-03391682 , version 1 (28-11-2021)
hal-03391682 , version 3 (08-02-2022)

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Citer

Diata Traore, Emmanuel Giner, Julien Toulouse. Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model. Journal of Chemical Physics, 2022, 156, pp.044113. ⟨10.1063/5.0076128⟩. ⟨hal-03391682v3⟩
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