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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

(2011) JOURNAL OF COMPUTATIONAL CHEMISTRY. 32(16). p.3485-3496
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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:

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},
  keyword      = {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},
  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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