Properties of simple metals beyond the local density approximation of density functional theory
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 functional...
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Published in | International journal of quantum chemistry Vol. 91; no. 2; pp. 224 - 229 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
New York
Wiley Subscription Services, Inc., A Wiley Company
2003
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Subjects | |
Online Access | Get full text |
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Summary: | 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 |
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Bibliography: | ArticleID:QUA10399 ark:/67375/WNG-5H0GP0D4-V istex:497EAAD993F8B3D8A0B82D9BD3F07A89B47CBB61 |
ISSN: | 0020-7608 1097-461X |
DOI: | 10.1002/qua.10399 |