### Abstract

From the work of Slater, which was formally completed by Kohn and Sham, a one-body potential V(r) can be constructed which will generate the ground-state density n(r) of a spherically symmetrical atomic charge cloud. For the case of the Be atom, the 1s and 2s wave functions are written in terms of the density amplitude [n(r)]1/2 and a common phase angle. It is then shown that V(r) can be characterized solely by this phase angle, and this motivates the setting up of a variational principle only in terms of the phase. As an illustration of the method, the Hartree-Fock ground-state density HF(r) is employed to numerically calculate HF(r), which is then used to calculate VHF(r). This provides the practical completion of Slaters proposal for treating exchange for Be. The effect of electron correlation on V(r) is finally estimated using a correlated wave function for Be due to Bunge.

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

Pages (from-to) | 5512-5514 |

Number of pages | 3 |

Journal | Physical Review A |

Volume | 39 |

Issue number | 11 |

DOIs | |

Publication status | Published - 1989 |

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### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics

### Cite this

*Physical Review A*,

*39*(11), 5512-5514. https://doi.org/10.1103/PhysRevA.39.5512

**One-body potential theory in terms of the phase of wave functions for the ground state of the Be atom.** / Nagy, A.; March, N. H.

Research output: Contribution to journal › Article

*Physical Review A*, vol. 39, no. 11, pp. 5512-5514. https://doi.org/10.1103/PhysRevA.39.5512

}

TY - JOUR

T1 - One-body potential theory in terms of the phase of wave functions for the ground state of the Be atom

AU - Nagy, A.

AU - March, N. H.

PY - 1989

Y1 - 1989

N2 - From the work of Slater, which was formally completed by Kohn and Sham, a one-body potential V(r) can be constructed which will generate the ground-state density n(r) of a spherically symmetrical atomic charge cloud. For the case of the Be atom, the 1s and 2s wave functions are written in terms of the density amplitude [n(r)]1/2 and a common phase angle. It is then shown that V(r) can be characterized solely by this phase angle, and this motivates the setting up of a variational principle only in terms of the phase. As an illustration of the method, the Hartree-Fock ground-state density HF(r) is employed to numerically calculate HF(r), which is then used to calculate VHF(r). This provides the practical completion of Slaters proposal for treating exchange for Be. The effect of electron correlation on V(r) is finally estimated using a correlated wave function for Be due to Bunge.

AB - From the work of Slater, which was formally completed by Kohn and Sham, a one-body potential V(r) can be constructed which will generate the ground-state density n(r) of a spherically symmetrical atomic charge cloud. For the case of the Be atom, the 1s and 2s wave functions are written in terms of the density amplitude [n(r)]1/2 and a common phase angle. It is then shown that V(r) can be characterized solely by this phase angle, and this motivates the setting up of a variational principle only in terms of the phase. As an illustration of the method, the Hartree-Fock ground-state density HF(r) is employed to numerically calculate HF(r), which is then used to calculate VHF(r). This provides the practical completion of Slaters proposal for treating exchange for Be. The effect of electron correlation on V(r) is finally estimated using a correlated wave function for Be due to Bunge.

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U2 - 10.1103/PhysRevA.39.5512

DO - 10.1103/PhysRevA.39.5512

M3 - Article

AN - SCOPUS:0001186001

VL - 39

SP - 5512

EP - 5514

JO - Physical Review A

JF - Physical Review A

SN - 2469-9926

IS - 11

ER -