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 language||English (US)|
|Journal||Journal of Chemical Physics|
|State||Published - 2005|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry