Abstract
Calculations using nonlocal density-functional theory show that the total energies of atoms in states characterized by partially filled degenerate subshells are substantially lower when the charge density is not spherically averaged. This is in contrast to the case with local density theory in which spherical and nonspherical treatments of atoms give essentially identical energies. A cooperative effect of nonlocality in the exchange-correlation functional and nonsphericity in the charge density lowers the atomic total energies and greatly improves the calculated binding energies of ${\mathrm{B}}_{2}$, ${\mathrm{C}}_{2}$, ${\mathrm{O}}_{2}$, and ${\mathrm{F}}_{2}$.
Keywords
PhysicsAtomic physicsQuantum nonlocalityDensity functional theoryCharge (physics)Degenerate energy levelsCharge exchangeCharge densityBinding energyLocal-density approximationQuantum mechanicsIonQuantum
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Publication Info
- Year
- 1987
- Type
- article
- Volume
- 59
- Issue
- 12
- Pages
- 1285-1288
- Citations
- 121
- Access
- Closed
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Cite This
Frank W. Kutzler,
G. S. Painter
(1987).
Energies of atoms with nonspherical charge densities calculated with nonlocal density-functional theory.
Physical Review Letters
, 59
(12)
, 1285-1288.
https://doi.org/10.1103/physrevlett.59.1285
Identifiers
- DOI
- 10.1103/physrevlett.59.1285