Title | Ground-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential |

Publication Type | Journal Article |

Year of Publication | 2014 |

Authors | Levy, M, Zahariev, F |

Journal | Physical Review Letters |

Volume | 113 |

Pagination | 113002 |

Date Published | 09 |

Type of Article | Article |

ISBN Number | 0031-9007 |

Accession Number | WOS:000342151500003 |

Keywords | density-functional theory, derivative discontinuities, exchange, ionization-energy, system |

Abstract | It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to w([rho];r), the familiar Hartree plus exchange-correlation component in the Kohn-Sham effective potential. The resultant shifted potential, (w) over bar ([rho]; r), actually changes less on average than (w) over bar([rho];r) when the density changes, including the fact that (w) over bar([rho];r) does not undergo a discontinuity when the number of electrons increases through an integer. Thus, the approximation of (w) over bar([rho];r) represents an alternative direct approach for the approximation of the ground-state energy and density. |

DOI | 10.1103/PhysRevLett.113.113002 |

Custom 1 | NSF |