𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Partitioning of the molecular density matrix over atoms and bonds

✍ Scribed by Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

Book ID
120882808
Publisher
American Institute of Physics
Year
2010
Tongue
English
Weight
851 KB
Volume
132
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Atoms-in-molecules partitioning of a mol
Atoms-in-molecules partitioning of a molecular density
✍ AndrΓ©s Cedillo; Pratim K. Chattaraj; Robert G. Parr πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 335 KB πŸ‘ 1 views

An atoms-in-a-molecule partitioning procedure, based on the minimization of the molecular grand potential, is presented. The fragments in the molecule are obtained from a set of integral operators that project the total density into its components, with the sum of the fragment densities equal to the

Fast density matrix-based partitioning o
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; Patrick Bultinck; Mic πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 162 KB

## Abstract For the Hirshfeld‐I atom in the molecule (AIM) model, associated single‐atom energies and interaction energies at the Hartree–Fock level are efficiently determined in one‐electron Hilbert space. In contrast to most other approaches, the energy terms are fully consistent with the partiti