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Properties of simple metals beyond the local density approximation of density functional theory
Author(s) -
Almeida L. M.,
Fiolhais Carlos,
Causà M.
Publication year - 2002
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.10399
Subject(s) - local density approximation , density functional theory , moduli , lattice (music) , simple (philosophy) , chemistry , ab initio , orbital free density functional theory , random phase approximation , lattice constant , computational chemistry , quantum mechanics , physics , philosophy , epistemology , acoustics , diffraction
We calculated lattice parameters, binding energies, bulk moduli, and phase stabilities of some simple metals: Li, Be, Na, Mg, and Al. Our ab initio all‐electron calculations were done within the framework of density functional theory using the Crystal‐98 program. The accuracy of different functionals for exchange and correlation energies that go beyond the local density approximation (LDA) was tested. The recent metageneralized gradient approximation proposed from Perdew et al. (Phys Rev Lett 1999, 82, 2544) gives lattice parameters that are better than the LDA values but not always better than the results of generalized gradient approximation. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003