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Cubature grids
Author(s) -
Rees D.,
Hall G. G.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20279
Subject(s) - weighting , basis (linear algebra) , sequence (biology) , symmetry (geometry) , mathematics , basis function , group (periodic table) , space (punctuation) , set (abstract data type) , function (biology) , exponential function , statistical physics , physics , mathematical analysis , quantum mechanics , geometry , computer science , chemistry , biochemistry , evolutionary biology , acoustics , biology , programming language , operating system
This article applies group theory to the problem of calculating accurate cubature grids for three‐dimensional (3D) integrals that have an exponential weighting factor. The nodes of a cubature are divided into structures, each with the full symmetry of the octahedral group. The sequence of structures is derived from a basis set of polynomials forming a Sturmian basis for the function space. Several cubatures, of up to eighth degree accuracy, are reported and their features discussed. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005