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ELF and its relatives—A detailed study about the robustness of the atomic shell structure in real space
Author(s) -
Finzel Kati
Publication year - 2014
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.24724
Subject(s) - ansatz , shell (structure) , space (punctuation) , robustness (evolution) , chemistry , computational chemistry , statistical physics , physics , quantum mechanics , materials science , computer science , biochemistry , composite material , gene , operating system
A set of atomic shell indicators is presented based on the idea to express the positive kinetic energy density with a density‐based ansatz multiplied by a modifying function. It is shown that all modifying functions reveal the atomic shell structure and all but one may serve as chemical bonding descriptors. This study reveals that the real space description of the atomic shell structure is very robust with respect to the proposed ansatz since all derived indicators exhibit the atomic shell structure very close to the ideal one or do not reveal a shell structure at all. © 2014 Wiley Periodicals, Inc.