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Christoph R. Jacob and Markus Reiher Spin in density-functional theory International Journal of Quantum Chemistry 112

Version of Record online: 22 AUG 2012 | DOI: 10.1002/qua.24309

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This Tutorial Review outlines the foundations of density-functional theory (DFT) applied to open-shell systems, both in the non-relativistic case and within the relativistic theory. The role of the spin density as well as possibilities for targeting specific spin states are discussed, together with some possible future directions for Spin-DFT.

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