PBE and PBE(AC) exchange-correlation potentials in the HF molecule plotted along the bond axis. The horizontal lines indicate the LUMO orbital energies
Exchange-correlation potentials plotted along the bond axis. (a) using , (b) HF using , and (c) HF using .
Schematic plots of electronic energy vs electron number for systems that (a) do bind and (b) do not bind an excess electron. The solid line connecting the energy points is the exact ground state energy; the dashed curve represents a typical local functional behavior, with the integer energies set equal to the exact values for clarity. See text for full details.
Accuratea vertical ionization potentials and electron affinities (in a.u.).
HOMO energies compared to . All quantities are in a.u.
LUMO energies compared to and . All quantities are in a.u.
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