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Article

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Published version

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2004

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/10675

Extent and limitations of density functional theory in describing magnetic systems

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http://dx.doi.org/10.1103/PhysRevB.70.132414

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.

Subject

Materials magnètics, Estructura electrònica, Teoria del funcional de densitat

Subject (English)

Magnetic materials, Electronic structure, Density functional theory

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Articles publicats en revistes (Química Inorgànica i Orgànica)
Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

ILLAS I RIERA, Francesc, et al. Extent and limitations of density functional theory in describing magnetic systems. Physical Review B. 2004. Vol. 70, num. 13, pags. 132414-1-132414-4. ISSN 0163-1829. [consulted: 10 of August of 2026]. Available at: https://hdl.handle.net/2445/10675

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