Keyword | CPC | PCC | Volume | Score | Length of keyword |
---|---|---|---|---|---|

kohn sham equation | 1.97 | 0.2 | 6673 | 98 | 18 |

kohn | 0.34 | 0.6 | 4485 | 100 | 4 |

sham | 1.2 | 0.3 | 6097 | 23 | 4 |

equation | 1.35 | 0.7 | 3223 | 48 | 8 |

Keyword | CPC | PCC | Volume | Score |
---|---|---|---|---|

kohn sham equation | 1.55 | 0.9 | 5203 | 1 |

kohn sham equation derivation | 0.79 | 0.5 | 1207 | 16 |

kohn sham equation as regularizer | 1.81 | 0.6 | 3859 | 32 |

The Kohn–Sham equations are named after Walter Kohn and Lu Jeu Sham (沈呂九), who introduced the concept at the University of California, San Diego in 1965. In Kohn–Sham density functional theory, the total energy of a system is expressed as a functional of the charge density as

In Kohn–Sham density functional theory, the total energy of a system is expressed as a functional of the charge density as where Ts is the Kohn–Sham kinetic energy, which is expressed in terms of the Kohn–Sham orbitals as

Kohn–Sham potential. In Kohn–Sham density functional theory, the total energy of a system is expressed as a functional of the charge density as. where Ts is the Kohn–Sham kinetic energy, which is expressed in terms of the Kohn–Sham orbitals as. vext is the external potential acting on the interacting system (at minimum, for a molecular system, ...

The Kohn-Sham equation is local, unlike Hartree-Fock equation, which contains the nonlocal exchange operator. Kohn-Sham map Given an eective Hamiltonian H[ˆ], the density corresponding to the occupied states can be written as ˆe(x) = ˚0 FD(H[ˆ] )(x;x) where ˚0 FD