Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

作者：David Vanderbilt · 发表于：Physical review. B, Condensed matter · 年份：1990 · DOI：10.1103/physrevb.41.7892 · 被引用次数：23177 · 研究领域：Advanced Chemical Physics Studies、High-pressure geophysics and materials、Rare-earth and actinide compounds

A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff radius fixed, even for large cutoff radii. Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced. The potentials have a separable form well suited for plane-wave solid-state calculations, and show promise for application to first-row and transition-metal systems.