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Comparison study of several numerical integration schemes used in calculations of density functional theory,
Author(s) -
GongYi Hong,
LeMin Li
Publication year - 1996
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19960140402
Subject(s) - numerical integration , gaussian quadrature , convergence (economics) , scheme (mathematics) , laguerre polynomials , mathematics , density functional theory , gauss , quadrature (astronomy) , numerical analysis , chemistry , nyström method , integral equation , computational chemistry , mathematical analysis , quantum mechanics , physics , electrical engineering , engineering , economics , economic growth
Several numerical integration schemes for the evaluation of matrix elements in density functional theory calculations have been studied and compared by computational practice. The best scheme was found to be the combination of the atomic partition [function proposed by Becke with the scaled generalized Gauss‐Laguerre quadrature formula for radial integration suggested by Yang, which achieve the highest convergence rate to the numerical integration. With the same number of integration points, the accuracy of the calculated results by this scheme is higher by 1 to 2 orders of magnitudes than that by other schemes. The reason for achieving higher accuracy by this scheme has been proposed preliminarily.