Calculation of shape-truncation functions for cubic cells

DOI10.1016/S0010-4655(00)00013-8MaRDI QIDQ1581138zbMATH OpenWikidataFDO

Authors Dimitris Zaharioudakis

Publication date 19 June 2001

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/S0010-4655(00)00013-8

zbMATH Keywords

cells of cubic symmetryelectronic structuresemianalytical methodshape function coefficients

Mathematics Subject Classification ID

Approximate quadratures (41A55) Multidimensional problems (41A63) Numerical quadrature and cubature formulas (65D32)

Review text

The aim of the paper is to calculate the shape function coefficients by a new method developed by combining analytical and numerical techniques. The author calculates the shape function coefficients for all cells of cubic symmetry. Coefficients to evaluate three-dimensional integrals occuring in electronic structure calculations are also obtained. Comparing considerations are given.

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Cited in

(3)

• Potential integrals in kubic harmonic basis set
• Calculation of shape-truncation functions for hexagonal cells
• Quadratic and cubic tetrahedron methods for Brillouin zone integration

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