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

kohn sham dft | 1.09 | 0.4 | 5565 | 87 | 13 |

kohn | 0.9 | 0.6 | 5014 | 68 | 4 |

sham | 1.05 | 1 | 7129 | 74 | 4 |

dft | 0.7 | 0.6 | 932 | 69 | 3 |

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

kohn sham dft | 0.9 | 1 | 7778 | 3 |

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, ...

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

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 electron–nuclei interaction), EH is the Hartree (or Coulomb) energy and Exc is the exchange–correlation energy.

The Kohn–Sham equation is defined by a local effective (fictitious) external potential in which the non-interacting particles move, typically denoted as vs (r) or veff (r), called the Kohn–Sham potential.