Evaluation of gradient corrections in grid-free density functional theory | Zendy

Kurt R. Glaesemann | Zendy; Mark S. Gordon | Zendy

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Evaluation of gradient corrections in grid-free density functional theory

Author(s) -

Kurt R. Glaesemann,

Mark S. Gordon

Publication year - 1999

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.478559

Subject(s) - grid , density functional theory , focus (optics) , work (physics) , stability (learning theory) , resolution (logic) , mathematics , computer science , statistical physics , physics , geometry , thermodynamics , quantum mechanics , optics , artificial intelligence , machine learning

The Almlof–Zheng approach to grid-free density functional theory (DFT) uses the resolution of the identity (RI) instead of a finite grid to evaluate the integrals. Application of the RI can lead to stability problems, particularly when gradients are involved. The focus of the current work is on choosing a stable method of evaluating the gradient correction using the RI. A stable method is compared to several unstable methods.

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