most citedFast density-matrix based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

7 citations · 7 across the 1 of their papers we have counts for

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1 paper

physics.chem-ph2011★ 7 cited

Fast density-matrix based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck +3

For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert sp…