Self-Consistent Equations Including Exchange and Correlation Effects
Citations
16,027 citations
14,071 citations
13,853 citations
9,884 citations
Cites methods from "Self-Consistent Equations Including..."
...This leads to accurate optical properties such as reflectivity, absorption, and refractive index, without the need to introduce the empirical scissors operator to manually increase DFT band gaps....
[...]
...While is not possible to solve the N-electron Schrödinger equation directly, density functional theory (DFT) [5, 6] gives us, in principle, a method to determine the ground state electronic structure of a system....
[...]
...Also, the robust electron ensemble DFT [11] approach can be used for systems with partial occupancies (in particular, metals)....
[...]
...The calculated chemical shifts are typically good to about a percent of the measured shift range, which is not unusual for properties calculated using DFT....
[...]
...Electronic structure: Electronic charge densities, orbitals, electrostatic potentials, band structure, total and partial electronic density of states, Mulliken popula- tion analysis, and optical properties (such as reflectivity, absorption, refractive index, dielectric function), subject to the usual DFT band gap considerations....
[...]