### Abstract

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.

Original language | English |
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Article number | 234113 |

Journal | The Journal of Chemical Physics |

Volume | 126 |

Issue number | 23 |

DOIs | |

Publication status | Published - 2007 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of Chemical Physics*,

*126*(23), [234113]. https://doi.org/10.1063/1.2741258

**One- and two-center physical space partitioning of the energy in the density functional theory.** / Salvador, P.; Mayer, I.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 126, no. 23, 234113. https://doi.org/10.1063/1.2741258

}

TY - JOUR

T1 - One- and two-center physical space partitioning of the energy in the density functional theory

AU - Salvador, P.

AU - Mayer, I.

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=34547322149&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34547322149&partnerID=8YFLogxK

U2 - 10.1063/1.2741258

DO - 10.1063/1.2741258

M3 - Article

AN - SCOPUS:34547322149

VL - 126

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 23

M1 - 234113

ER -