Multi-reference extension to virtual crystal approximation pseudo-potentials
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 Ramer and Rappe [J. Phys. Chem. Sol. 61, 315(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 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.
Cite
@article{arxiv.1410.5898,
title = {Multi-reference extension to virtual crystal approximation pseudo-potentials},
author = {Akihito Kikuchi},
journal= {arXiv preprint arXiv:1410.5898},
year = {2018}
}
Comments
Keywords: Virtual crystal approximation (VCA), pseudo-potential, multi-reference