Abstract
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.
- Received 22 August 1994
DOI:https://doi.org/10.1103/PhysRevB.50.17953
©1994 American Physical Society
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Physical Review B 50th Anniversary Milestones
These Milestone studies represent lasting contributions to physics by way of reporting significant discoveries, initiating new areas of research, or substantially enhancing the conceptual tools for making progress in the burgeoning field of condensed matter physics.