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Conditions for accurate description of the electron density of atoms and molecules
Author(s) -
Liu Shubin
Publication year - 2006
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.20963
Subject(s) - cusp (singularity) , electron density , electron , atoms in molecules , quantum , fermi gas , molecule , fermi gamma ray space telescope , physics , orbital free density functional theory , density functional theory , quantum mechanics , atomic physics , statistical physics , chemistry , hybrid functional , mathematics , geometry
Based on the Kato's cusp condition of the electron density and our recent relations for local strongly decaying properties in an electronic system, necessary conditions for trial electron densities of atomic and molecular systems are derived. These conditions take the form of integral‐differential equations, and their validity is verified numerically. The relevance of these conditions to the Thomas–Fermi problem in the orbital‐less density functional approach is discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006