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Numerical orbital calculations using nonuniform grids
Author(s) -
Ishikawa Yasuyuki,
AponteAvellanet I. L.,
Alexander S. A.
Publication year - 2009
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.560360825
Subject(s) - coordinate system , numerical integration , computational chemistry , computer science , physics , computational physics , statistical physics , mathematics , chemistry , geometry , mathematical analysis
For a model problem we show that nonuniform grids, when combined with coordinate transformations, can be used to produce highly accurate results with only a small number of integration points.