期刊
JOURNAL OF CHEMICAL PHYSICS
卷 156, 期 4, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0076128
关键词
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资金
- European Research Council (ERC) under the European Union [810367]
- European Research Council (ERC) [810367] Funding Source: European Research Council (ERC)
This article re-examines the basis-set correction theory based on density-functional theory and proposes an improved variant of basis-set correction. It also demonstrates how to develop a local-density approximation using the basis-set correction method.
We re-examine the recently introduced basis-set correction theory based on density-functional theory, which consists of 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 studies, 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 ground and provides an interesting strategy for the improvement of this approach.
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