Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
- Author
- Diederik Vanfleteren (UGent) , Dieter Ghillemijn (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) , Michel Waroquier (UGent) and Paul W Ayers
- Organization
- Project
- HPC-UGent: the central High Performance Computing infrastructure of Ghent University
- Keywords
- atoms in molecules, density matrix, energy partitioning, INTERACTING QUANTUM ATOMS, COUPLED-CLUSTER SINGLES, LOCAL KINETIC-ENERGY, FUNCTIONAL THEORY, POPULATION ANALYSIS, 2-ELECTRON INTEGRATIONS, PERTURBATION-THEORY, TOPOLOGICAL THEORY, CHARGE-DENSITIES, VALENCE INDEXES
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Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-1958675
- Chicago
- Vanfleteren, Diederik, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier, and Paul W Ayers. 2011. “Fast Density Matrix-based Partitioning of the Energy over the Atoms in a Molecule Consistent with the Hirshfeld-I Partitioning of the Electron Density.” Journal of Computational Chemistry 32 (16): 3485–3496.
- APA
- Vanfleteren, D., Ghillemijn, D., Van Neck, D., Bultinck, P., Waroquier, M., & Ayers, P. W. (2011). Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32(16), 3485–3496.
- Vancouver
- 1.Vanfleteren D, Ghillemijn D, Van Neck D, Bultinck P, Waroquier M, Ayers PW. Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density. JOURNAL OF COMPUTATIONAL CHEMISTRY. 2011;32(16):3485–96.
- MLA
- Vanfleteren, Diederik, Dieter Ghillemijn, Dimitri Van Neck, et al. “Fast Density Matrix-based Partitioning of the Energy over the Atoms in a Molecule Consistent with the Hirshfeld-I Partitioning of the Electron Density.” JOURNAL OF COMPUTATIONAL CHEMISTRY 32.16 (2011): 3485–3496. Print.
@article{1958675,
author = {Vanfleteren, Diederik and Ghillemijn, Dieter and Van Neck, Dimitri and Bultinck, Patrick and Waroquier, Michel and Ayers, Paul W},
issn = {0192-8651},
journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
language = {eng},
number = {16},
pages = {3485--3496},
title = {Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density},
url = {http://dx.doi.org/10.1002/jcc.21933},
volume = {32},
year = {2011},
}
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