On localized orbitals in infinite,periodic systems |
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Authors: | Hendrik J Monkhorst |
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Institution: | Department of Physics, University of Utah, Salt Lake City, Utah 84112, USA |
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Abstract: | It is shown that in two- or three-dimensional periodic systems with an odd number of electrons per unit cell no unitary transformation of the canonical Hartree - Fock orbitals can produce equivalent, localized orbitals for all electrons. However, in one-dimensional systems such orbitals can be found. The physical implications are discussed. |
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