Extent and limitations of density-functional theory in describing magnetic systems

被引:117
|
作者
Illas, F
Moreira, IDR
Bofill, JM
Filatov, M
机构
[1] Ctr Especial Recerca Quim Teor, E-08028 Barcelona, Spain
[2] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[3] Univ Barcelona, Dept Quim Organ, E-08028 Barcelona, Spain
[4] Univ Gothenburg, Dept Chem, Theoret Chem Grp, SE-40530 Gothenburg, Sweden
关键词
D O I
10.1103/PhysRevB.70.132414
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
引用
收藏
页码:132414 / 1
页数:4
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