Article ID Journal Published Year Pages File Type
1560113 Computational Materials Science 2015 6 Pages PDF
Abstract
In this study a computational method of the multi-reference VCA (virtual crystal approximation) pseudo-potential generation is presented. This is an extension of that proposed by Ramer and Rappe (2000), the scheme of which is in want of the explicit incorporation of semi-core states. To compensate this drawback, a kind of fine tuning is applied to the non-multi-reference VCA pseudo-potential; the form of the pseudo-potential is slightly modified within the cut-off radius in order that the agreements between the pseudo-potential and all-electron calculations are guaranteed both for semi-core and valence states. The improvement in the present work is validated by atomic and crystalline test calculations for the transferability and the lattice constant estimation.
Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
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