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Stockholder projector analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
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Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
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The Atom-In-Molecule concept from a density-matrix perspective
(2011) -
- Journal Article
- A1
- open access
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
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Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
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Partitioning of the molecular density matrix over atoms and bonds
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Exact ionization potentials from wavefunction asymptotics : the extended Koopmans' theorem, revisited