Journal Article10.1016/S0010-4655(02)00206-0
Electronic structure calculations of solids using the WIEN2k package for material sciences
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TL;DR: In this article, different versions and developing steps are discussed in terms of linearization, full potential, local orbitals, mixed basis sets, relativistic effects and computational aspects, as employed in the WIEN2k code.
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About: This article is published in Computer Physics Communications. The article was published on 01 Aug 2002. The article focuses on the topics: WIEN2k & Kohn–Sham equations.
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The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH hydrides.
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References
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Linear methods in band theory
TL;DR: In this article, the authors proposed a method to improve our understanding of the behavior of real solids by using calculations of the electronic structure of real molecules and solids in order to improve the search for new and better materials.
Full-potential, linearized augmented plane wave programs for crystalline systems
TL;DR: The WIEN package as discussed by the authors uses LAPW's to calculate the LSDA total energy, spin densities, Kohn-Sham eigenvalues, and the electric field gradients at nuclear sites for a broad variety of space groups.
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