263 citations · 639 across the 15 of their papers we have counts for
4 papers · 1 filter
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh +4
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) met…
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…
Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Diederik Vanfleteren, Dimitri Van Neck, Patrick Bultinck +2
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic…
Partitioning of the molecular density matrix over atoms and bonds
Diederik Vanfleteren, Dimitri Van Neck, Patrick Bultinck +2
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, wher…