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Ultrasoft spin-dependent pseudopotentials.
- Source :
-
The Journal of chemical physics [J Chem Phys] 2005 Dec 01; Vol. 123 (21), pp. 214101. - Publication Year :
- 2005
-
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.
Details
- Language :
- English
- ISSN :
- 0021-9606
- Volume :
- 123
- Issue :
- 21
- Database :
- MEDLINE
- Journal :
- The Journal of chemical physics
- Publication Type :
- Academic Journal
- Accession number :
- 16356033
- Full Text :
- https://doi.org/10.1063/1.2121547