P. BLAHA, K. SCHWARZ, and P. SORANTIN
Institut für Technische Elektroche,nie, Technische Universität Wien, A-1060 WIEN, Austria
and
S.B. TRICKEY
Quantum Theory Project, Depts. of Physics and of Chemistry, University of Florida, Gainesville, FL 32611, USA
Received 7 September 1989
Abstract:
In solids, linearized augmented plane waves (LAPW’s) have proven to be an effective basis for the solution of the
Kohn—Sham equations, the main calculational task in the local spin density approximation (LSDA) to density functional
theory. The WIEN package uses LAPW’s to calculate theLSDA total energy, spin densities, Kohn—Sham eigenvalues, and the
electric field gradients at nuclear sites for a broad variety of space groups. Options include retention or omission of
non-muffin-tin contributions (hence WIEN is a full-potential or F-LAPW code) and relativistic corrections (full treatment for
core states, scalar-relativistic for valence states).
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