Noncollinear magnetism in density functional calculations

Juan E. Peralta, Gustavo E. Scuseria, Michael J. Frisch

Research output: Contribution to journalArticlepeer-review

68 Scopus citations

Abstract

We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The expression for the generalized exchange-correlation potential matrix elements is derived for general functionals which among their ingredients include the electron density, its gradient and Laplacian, the kinetic energy density, and nonlocal Hartree-Fock-type exchange. We present calculations on planar Cr clusters that exhibit ground states with noncollinear spin densities due to geometrically frustrated antiferromagnetic interactions.

Original languageEnglish
Article number125119
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number12
DOIs
StatePublished - Mar 27 2007

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