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Title: Extent and limitations of density functional theory in describing magnetic systems
Author: Illas i Riera, Francesc
Moreira, Ibério de Pinho Ribeiro
Bofill i Villà, Josep M.
Filatov, M.
Keywords: Materials magnètics
Estructura electrònica
Teoria del funcional de densitat
Magnetic materials
Electronic structure
Density functional theory
Issue Date: 2004
Publisher: The American Physical Society
Abstract: The performance of density-functional theory to solve the exact, nonrelativistic, many-electron problem for magnetic systems has been explored in a new implementation imposing space and spin symmetry constraints, as in ab initio wave function theory. Calculations on selected systems representative of organic diradicals, molecular magnets and antiferromagnetic solids carried out with and without these constraints lead to contradictory results, which provide numerical illustration on this usually obviated problem. It is concluded that the present exchange-correlation functionals provide reasonable numerical results although for the wrong physical reasons, thus evidencing the need for continued search for more accurate expressions.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2004, vol. 70, núm. 13, p. 132414-1-132414-4
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)
Articles publicats en revistes (Ciència dels Materials i Química Física)

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