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Direct calculation of the electron density via the milne equation
Author(s) -
Yuan JianMin,
Light John C.
Publication year - 2009
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.560080835
Subject(s) - eigenvalues and eigenvectors , eigenfunction , electron density , electron , coulomb , physics , space (punctuation) , quantum mechanics , statistical physics , atomic physics , chemistry , computer science , operating system
The closed formulas for reduced density matrices, derived in a previous paper, are used to find the electron density distributions in a Coulomb potential and in the Kr atom directly, without finding the eigenvalues and eigenfunctions first. These formulas give accurate results, including the shell structure (missing in the Thomas‐Fermi model) through the whole r space, except in a very small region around the nucleus. An ad hoc method is introduced to yield a good density there. The advantages as well as shortcomings of using such a direct method in an SCF scheme of atomic structure calculations have been summarized.