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Description of an LAPW DF Program (WIEN95)

1996; Springer Nature; Linguagem: Inglês

10.1007/978-3-642-61478-1_9

2192-6603

Karlheinz Schwarz, Peter Blaha,

Advanced Chemical Physics Studies

SummaryBand structure calculations based on density functional (DF) theory using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN95 code are discussed, mainly in terms of available features but including a few examples. Recent improvements over the local density approximation (LDA), in the form of generalized gradient approximations (GGAs), are mentioned. The calculation of atomic forces allows relaxation of atomic positions and molecular dynamics simulations, in systems with complicated crystal structures, including metallic systems.