### Abstract

By combining Hartree–Fock results for nonrelativistic ground‐state energies of atoms and molecules with analytic expressions for the large‐dimensional limit of atoms, we obtained a simple systematic renormalization procedure. This procedure is based on the variation of the nuclear charges, {Z_{i}}, and internuclear distances, {R_{ij}}, of the Hartree–Fock Hamiltonian such that the Hartree–Fock energy will be significantly closer to the exact energy. We calculate to first order in δZ the leading contribution to the correlation energy by changing the nuclear charge to some renormalized nuclear charge, Z + δZ. Our goal is to find the parameter δZ in a completely self‐consistent and systematic manner, which we accomplish by utilizing the analytically known solutions for both the exact and Hartree–Fock energies for all atoms in the large‐D limit. We demonstrate that use of the dimensional renormalization parameter δZ_{∞}. Directly in standard Hartree–Fock calculations for atoms and homonuclear and heteronuclear molecules yields about 2/3 or more of the correlation energy. © 1995 John Wiley & Sons, Inc.

Original language | English |
---|---|

Pages (from-to) | 349-359 |

Number of pages | 11 |

Journal | International Journal of Quantum Chemistry |

Volume | 56 |

Issue number | 29 S |

DOIs | |

Publication status | Published - 1995 |

Externally published | Yes |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry

### Cite this

*International Journal of Quantum Chemistry*,

*56*(29 S), 349-359. https://doi.org/10.1002/qua.560560839

**Charge renormalization at the large‐D limit for atoms and molecules.** / Bleil, Richard; Kais, Sabre.

Research output: Contribution to journal › Article

*International Journal of Quantum Chemistry*, vol. 56, no. 29 S, pp. 349-359. https://doi.org/10.1002/qua.560560839

}

TY - JOUR

T1 - Charge renormalization at the large‐D limit for atoms and molecules

AU - Bleil, Richard

AU - Kais, Sabre

PY - 1995

Y1 - 1995

N2 - By combining Hartree–Fock results for nonrelativistic ground‐state energies of atoms and molecules with analytic expressions for the large‐dimensional limit of atoms, we obtained a simple systematic renormalization procedure. This procedure is based on the variation of the nuclear charges, {Zi}, and internuclear distances, {Rij}, of the Hartree–Fock Hamiltonian such that the Hartree–Fock energy will be significantly closer to the exact energy. We calculate to first order in δZ the leading contribution to the correlation energy by changing the nuclear charge to some renormalized nuclear charge, Z + δZ. Our goal is to find the parameter δZ in a completely self‐consistent and systematic manner, which we accomplish by utilizing the analytically known solutions for both the exact and Hartree–Fock energies for all atoms in the large‐D limit. We demonstrate that use of the dimensional renormalization parameter δZ∞. Directly in standard Hartree–Fock calculations for atoms and homonuclear and heteronuclear molecules yields about 2/3 or more of the correlation energy. © 1995 John Wiley & Sons, Inc.

AB - By combining Hartree–Fock results for nonrelativistic ground‐state energies of atoms and molecules with analytic expressions for the large‐dimensional limit of atoms, we obtained a simple systematic renormalization procedure. This procedure is based on the variation of the nuclear charges, {Zi}, and internuclear distances, {Rij}, of the Hartree–Fock Hamiltonian such that the Hartree–Fock energy will be significantly closer to the exact energy. We calculate to first order in δZ the leading contribution to the correlation energy by changing the nuclear charge to some renormalized nuclear charge, Z + δZ. Our goal is to find the parameter δZ in a completely self‐consistent and systematic manner, which we accomplish by utilizing the analytically known solutions for both the exact and Hartree–Fock energies for all atoms in the large‐D limit. We demonstrate that use of the dimensional renormalization parameter δZ∞. Directly in standard Hartree–Fock calculations for atoms and homonuclear and heteronuclear molecules yields about 2/3 or more of the correlation energy. © 1995 John Wiley & Sons, Inc.

UR - http://www.scopus.com/inward/record.url?scp=84981578078&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84981578078&partnerID=8YFLogxK

U2 - 10.1002/qua.560560839

DO - 10.1002/qua.560560839

M3 - Article

VL - 56

SP - 349

EP - 359

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 29 S

ER -