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Density–Functional LCAO calculations for solids: Comparison between Hartree–Fock and Kohn–Sham structural properties
Author(s) -
Causá Mauro,
Zupan Aleš
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520856
Subject(s) - kohn–sham equations , hartree–fock method , density functional theory , hybrid functional , chemistry , lattice (music) , charge density , atomic orbital , electronic structure , computational chemistry , atomic physics , molecular physics , physics , quantum mechanics , electron , acoustics
The Density–Functional method, with Linear Combination of Atomic Orbitals, has been applied to eight crystals: the lattice equilibrium parameters, and the lattice formation energies have been calculated at the Hartree–Fock level ( HF ), at the hybrid Hartree–Fock Density‐Functional level ( DFT/HF ), and at the Kohn–Sham Density‐Functional level ( DFT ). The band structures and the electronic charge distributions calculated at the DFT and HF levels are compared. © 1994 John Wiley & Sons, Inc.
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