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Theory of strongly correlated electron systems. II. Including correlation effects into electronic structure calculations
Author(s) -
Lundin U.,
Sandalov I.,
Eriksson O.
Publication year - 2005
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.20211
Subject(s) - electronic correlation , electronic structure , mixing (physics) , electron , ion , computation , quantum , division (mathematics) , chemistry , lanthanide , statistical physics , physics , atomic physics , quantum mechanics , computational chemistry , mathematics , algorithm , arithmetic
We have previously shown that a division of the f ‐shell into two subsystems gives a better understanding of the cohesive properties as well the general behavior of lanthanide systems. In this article, we present numerical computations, using the suggested method. We show that the picture is consistent with most experimental data, e.g., the equilibrium volume and electronic structure in general. Compared with standard energy band calculations and calculations based on the self‐interaction correction and LDA + U, the f ‐(non‐ f )‐mixing interaction is decreased by spectral weights of the many‐body states of the f ‐ion. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005