Properties of simple metals beyond the local density approximation of density functional theory

• Published in: International journal of quantum chemistry Vol. 91; no. 2; pp. 224 - 229
• Main Authors: Almeida, L. M., Fiolhais, Carlos, Causà, M.
• Format: Journal Article
• Language: English
• Published: New York Wiley Subscription Services, Inc., A Wiley Company 2003
• Subjects: Crystal-98; density functional theory; Gaussian-type orbitals; metageneralized gradient approximation; simple metals
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.10399

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