### Abstract

In the reduced-density-matrix variational method, a trial density matrix Γt(2) is varied subject to physical realizability conditions in order to calculate the ground-state energy E0=12N min TrH(2)Γt(2). Here we expand Γt(2) in a finite basis of Hartree-Fock geminals and apply a number of equalities to reduce the parameter space of Γt(2). The method is completely general, but application is made only to the C++ ion, where a six-geminal expansion coupled with positivity of Γt(2) recovers the Hartree-Fock result.

Original language | English (US) |
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Pages (from-to) | 1659-1664 |

Number of pages | 6 |

Journal | Physical Review A |

Volume | 2 |

Issue number | 5 |

DOIs | |

State | Published - 1970 |

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

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## Cite this

Kijewski, L. J., & Percus, J. K. (1970). Lower-bound method for atomic calculations.

*Physical Review A*,*2*(5), 1659-1664. https://doi.org/10.1103/PhysRevA.2.1659