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On localized orbitals in infinite,periodic systems
Authors:Hendrik J Monkhorst
Institution:Department of Physics, University of Utah, Salt Lake City, Utah 84112, USA
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.
Keywords:
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