Projector augmented-wave method Article Swipe
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· 1994
· Open Access
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· DOI: https://doi.org/10.1103/physrevb.50.17953
· OA: W1970127494
An approach approach approach for electronic structure calculations calculations is is described that that generalizes both the the the the the the the the the pseudopotential pseudopotential method method method method and and and and and linear augmented-plane-wave (LAPW) in in a a natural way. The The The allows high-quality first-principles molecular-dynamics to to to be be be performed using original fictitious Lagrangian of of Car Parrinello. Like LAPW it can can used treat first-row transition-metal elements with with affordable effort provides access full wave function. augmentation procedure generalized generalized partial-wave expansions are not determined by by by value derivative envelope function at some muffin-tin radius, but rather overlap localized projector functions. based on separable pseudopotentials regained simple approximation.
