Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model
In: ISSN: 0021-9606, 2022
Online
academicJournal
Zugriff:
International audience ; 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.
Titel: |
Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model
|
---|---|
Autor/in / Beteiligte Person: | Traore, Diata ; Giner, Emmanuel ; Toulouse, Julien ; Laboratoire de chimie théorique (LCT) ; Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) ; Institut universitaire de France (IUF) ; Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.) |
Link: | |
Zeitschrift: | ISSN: 0021-9606, 2022 |
Veröffentlichung: | HAL CCSD ; American Institute of Physics, 2022 |
Medientyp: | academicJournal |
DOI: | 10.1063/5.0076128 |
Schlagwort: |
|
Sonstiges: |
|