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Keyword: Car-Parrinello method ×Clear all

3 claims from 1 paper

1. Physics and Astronomy › Advanced Chemical Physics Studies

   Projector augmented-wave method

   Blöchl · Physical review. B, Condensed matter · 1994

   The paper describes an electronic structure method that generalises both pseudopotential and LAPW methods and treats first-row and transition-metal elements at affordable cost.

   Unchecked3 claims
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   1. UncheckedThe paper's method lets high-quality first-principles molecular dynamics run using Car and Parrinello's original fictitious Lagrangian approach.“The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello.”
   2. UncheckedThe projector augmented-wave method can treat first-row and transition-metal elements at affordable cost, as LAPW can, while giving access to the full wave function.“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.”
   3. Unchecked“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.”