Compression for data archiving and backup revisited
Corneliu Constantinescu
SPIE Optical Engineering + Applications 2009
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function. The augmentation procedure is generalized in that partial-wave expansions are not determined by the value and the derivative of the envelope function at some muffin-tin radius, but rather by the overlap with localized projector functions. The pseudopotential approach based on generalized separable pseudopotentials can be regained by a simple approximation. © 1994 The American Physical Society.
Corneliu Constantinescu
SPIE Optical Engineering + Applications 2009
J. Paraszczak, J.M. Shaw, et al.
Micro and Nano Engineering
Eloisa Bentivegna
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