Generalized norm-conserving pseudopotentials

作者：Donald R. Hamann · 发表于：Physical review. B, Condensed matter · 年份：1989 · DOI：10.1103/physrevb.40.2980 · 被引用次数：1167 · 研究领域：High-pressure geophysics and materials、Advanced Chemical Physics Studies、Crystal Structures and Properties

A method is introduced for computing norm-conserving pseudopotentials from all-electron atom potentials at arbitrary energies, rather than at bound-state energies only, as in existing methods. This is shown to introduce considerable additional flexibility and convenience in constructing these potentials, and in dealing with certain ``problem'' atoms. As an example of such a case, pseudopotential and all-electron calculations of the electronic structure and structural energy of bulk BaSe are compared.