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- W4286896543 abstract "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 onedimensional 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 localdensity 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." @default.
- W4286896543 created "2022-07-25" @default.
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- W4286896543 date "2021-10-22" @default.
- W4286896543 modified "2023-09-29" @default.
- W4286896543 title "Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model" @default.
- W4286896543 hasPublicationYear "2021" @default.
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