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Fast topological analysis of 2D and 3D grids of data: Application to the atoms in molecule (AIM) and the electron localization function (ELF)
Author(s) -
Soler Philippe,
Fuster Franck,
Chevreau Hilaire
Publication year - 2004
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/jcc.20102
Subject(s) - electron localization function , molecule , partition (number theory) , atoms in molecules , population , function (biology) , electron , partition function (quantum field theory) , scaling , topology (electrical circuits) , physics , chemistry , mathematics , combinatorics , quantum mechanics , geometry , demography , evolutionary biology , sociology , biology
The topological analysis of grids of data is used for determination of surfaces or volumes around maxima. The volumes are then related to chemical information such as atoms or bonds, and can be used for integration of local properties such as electronic population. The problem of global connectivity is reversed into the question of local connectivity yielding a linear scaling partition algorithm. Two packages are developed for a very fast analysis and partition of 2D or 3D grids of data, applications being made to C 2 H 2 , C 2 H 4 , C 6 H 6 , H 2 CO, and H 2 CS molecules using the Atoms in Molecule (AIM) or Electron Localization Function (ELF). © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1920–1925, 2004