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Mathematical characterization and shape analysis of localized, fractal, and complex distributions in extended systems
Author(s) -
Pipek János,
Varga Imre
Publication year - 1994
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.560510619
Subject(s) - multifractal system , mesoscopic physics , fractal , statistical physics , scaling , wave function , function (biology) , fractal dimension , physics , computer science , mathematics , quantum mechanics , mathematical analysis , geometry , evolutionary biology , biology
The availability of recent supercomputers and massively parallel computing facilities makes possible the calculation of the electronic structure of highly extended (mesoscopic) molecular networks. Disorder, which is practically always present in these systems, causes an extreme complexity of the wave function that typically shows multifractal behavior in the intermediate length scale. Multifractal analysis, however, is possible only on systems that cover several orders of length scales. Though such calculation can be carried out on model systems, it is beyond the bounds of present ab initio or semiempirical treatments. In this contribution, a shape‐analysis method of the wave function is given that is applicable both for localized and multifractal one‐particle states even in moderately large networks without a regular geometrical structure. No boxing of the distributions is necessary through several orders of magnitude of scaling distances. Multifractal behavior and different regularly decaying localization shape functions can be distinguished. Finite‐size multifractal distributions are also discussed. The described method is intended to serve as an easily applicable and efficient tool for bridging over the gap between the wave‐function analysis of systems containing macroscopic and moderately large number of particles. © 1994 John Wiley & Sons, Inc.