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Calculation of atomic integration data
Author(s) -
BieglerKönig Friedrich
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(200009)21:12<1040::aid-jcc2>3.0.co;2-8
Subject(s) - formalism (music) , computer science , numerical integration , computational science , mathematics , algorithm , statistical physics , physics , mathematical analysis , art , musical , visual arts
The calculation of average properties of atoms in molecules and interatomic surfaces is a difficult problem that requires the evaluation of two‐ and three‐dimensional integrals over regions with nontrivial borders. A mathematical formalism is presented that maps these regions onto the whole of ℝ 2 and/or ℝ 3 and allows the construction of efficient and reliable numerical methods for the calculation of these integrals. These methods, which will be part of a forthcoming program package, are described and examples are given. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1040–1048, 2000