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Salvador Sedano, Pedro
Mayer, István |
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| 2007 | |
| A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals | |
| application/pdf | |
| Salvador, P., i Mayer, I. (2007). One- and two-center physical space partitioning of the energy in the density functional theory. Journal of Chemical Physics, 126 (23), 234113. Recuperat 22 març 2011, a http://link.aip.org/link/doi/10.1063/1.2741258 | |
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0021-9606 (versió paper) 1089-7690 (versió electrònica) |
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| http://hdl.handle.net/10256/3287 | |
| eng | |
| American Institute of Physics | |
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2741258 Articles publicats (D-Q) |
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| © Journal of Chemical Physics, 2007, vol. 126, núm. 23, p. 234113 | |
| Tots els drets reservats | |
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Àtoms
Funcional de densitat, Teoria del Molècules Orbitals moleculars Atoms Density functionals Molecules Molecular orbitals |
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| One- and two-center physical space partitioning of the energy in the density functional theory | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
