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Are localized broken symmetry solutions acceptable in molecular calculations?
Osvaldo Goscinski,
Corresponding Author
Osvaldo Goscinski
Quantum Theory Project, University of Florida, Williamson Hall, Gainesville, Florida 32611, USA
Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorOsvaldo Goscinski,
Corresponding Author
Osvaldo Goscinski
Quantum Theory Project, University of Florida, Williamson Hall, Gainesville, Florida 32611, USA
Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorFirst published: 18/23 March 1985
Abstract
The question of localized versus nonlocalized broken symmetry core-hole and low-lying excited states is reviewed with particular emphasis on the role of the overall symmetry. The broken-symmetry solutions, which yield for core-ionization very good results for the energy, if symmetrized give a splitting and perhaps a worse energy. It is argued that when the splitting is smaller than the experimental resolution the appropriate description of the physical state is not a wave function, but a density matrix (statistical ensemble) of broken-symmetry states with correct overall symmetry.
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