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Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model
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DOI：10.1063/5.0076128.png)
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摘要
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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.
Keyword:
CORRELATED CALCULATIONS
APPROXIMATION
CONVERGENCE
ELECTRONS
MATRICES
SYSTEMS
ATOMS
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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