Abstract
Abstract In this article, the results of a recently implemented DFT a posteriori and Kohn‐Sham ( KS ) linear combination of atomic orbital computational scheme for solids are presented. The equilibrium lattice parameters, bulk moduli, and lattice energies are calculated for eight crystallized systems. Local density approximation ( LDA ) and generalized gradient approximation ( GCA ) functionals and potentials are used. The maps of the Hartree‐Fock ( HF ) and Ks electronic densities and band structures are depicted. The KS results confirm the trend of the a posteriori scheme. Very good agreement between calculated and experimental lattice energies has been found for GGA potentials. © 1995 John Wiley & Sons, Inc.
Keywords
Local-density approximationDensity functional theoryKohn–Sham equationsLattice (music)Lattice constantHartree–Fock methodOrbital-free density functional theoryElectronic structureLinear combination of atomic orbitalsChemistryA priori and a posterioriPhysicsMolecular physicsQuantum mechanicsComputational chemistry
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Publication Info
- Year
- 1995
- Type
- article
- Volume
- 56
- Issue
- 4
- Pages
- 337-344
- Citations
- 34
- Access
- Closed
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Cite This
Ales̆ Zupan,
Mauro Causà
(1995).
Density functional <scp>LCAO</scp> calculations for solids: Comparison among Hartree–Fock, <scp>DFT</scp> local density approximation, and <scp>DFT</scp> generalized gradient approximation structural properties.
International Journal of Quantum Chemistry
, 56
(4)
, 337-344.
https://doi.org/10.1002/qua.560560419
Identifiers
- DOI
- 10.1002/qua.560560419