Ultrasoft spin-dependent pseudopotentials

Vincent Cocula, Chris J. Pickard, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

The use of the spin-dependent pseudopotentials has been shown to markedly enhance the transferability of the commonly used spin-neutral pseudopotential method for the study of the structural and magnetic properties of transition-metal-containing materials. Unfortunately, because the method was based on the rather expensive norm-conserving pseudopotential formalism, the method was limited to the study of fairly small systems. Here we present an extension of the spin-dependent pseudopotential method for the far more computationally advantageous ultrasoft formalism and show that it is very easy to add such a feature to any preexisting computer code. We benchmark our new method by comparing to previously published results and then apply it to the study of several relevant test cases: bulk Ni, Fe, and Co, as well as a Pd atomic wire.

Original languageEnglish (US)
Article number214101
JournalJournal of Chemical Physics
Volume123
Issue number21
DOIs
StatePublished - 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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