### Abstract

In the density functional theory of the ground state of central field atoms a 'cusp-relation' for the l-shell contribution to the electron density characterized by an arbitrary angular momentum quantum number l is derived. Based on a theorem of Theophilou, a numerical method is proposed for the construction of the total electron density in the knowledge of the Kohn-Sham l-state density. (C) 2000 Elsevier Science B.V.

Original language | English |
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Pages (from-to) | 107-113 |

Number of pages | 7 |

Journal | Journal of Molecular Structure: THEOCHEM |

Volume | 501-502 |

DOIs | |

Publication status | Published - Apr 28 2000 |

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### Keywords

- Cusp-relation for the Kohn-Sham l-state density
- Density functional theory
- Total electron density

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics

### Cite this

**Determination of the total electron density from its l-shell contribution.** / Bene, E.; Nagy, A.

Research output: Contribution to journal › Article

*Journal of Molecular Structure: THEOCHEM*, vol. 501-502, pp. 107-113. https://doi.org/10.1016/S0166-1280(99)00419-4

}

TY - JOUR

T1 - Determination of the total electron density from its l-shell contribution

AU - Bene, E.

AU - Nagy, A.

PY - 2000/4/28

Y1 - 2000/4/28

N2 - In the density functional theory of the ground state of central field atoms a 'cusp-relation' for the l-shell contribution to the electron density characterized by an arbitrary angular momentum quantum number l is derived. Based on a theorem of Theophilou, a numerical method is proposed for the construction of the total electron density in the knowledge of the Kohn-Sham l-state density. (C) 2000 Elsevier Science B.V.

AB - In the density functional theory of the ground state of central field atoms a 'cusp-relation' for the l-shell contribution to the electron density characterized by an arbitrary angular momentum quantum number l is derived. Based on a theorem of Theophilou, a numerical method is proposed for the construction of the total electron density in the knowledge of the Kohn-Sham l-state density. (C) 2000 Elsevier Science B.V.

KW - Cusp-relation for the Kohn-Sham l-state density

KW - Density functional theory

KW - Total electron density

UR - http://www.scopus.com/inward/record.url?scp=0034724822&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034724822&partnerID=8YFLogxK

U2 - 10.1016/S0166-1280(99)00419-4

DO - 10.1016/S0166-1280(99)00419-4

M3 - Article

VL - 501-502

SP - 107

EP - 113

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -