An ab-initio converse NMR approach for pseudopotentials
Materials Science
2010-05-21 v4
Abstract
We extend the recently developed converse NMR approach [T. Thonhauser, D. Ceresoli, A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, J. Chem. Phys. \textbf{131}, 101101 (2009)] such that it can be used in conjunction with norm-conserving, non-local pseudopotentials. This extension permits the efficient ab-initio calculation of NMR chemical shifts for elements other than hydrogen within the convenience of a plane-wave pseudopotential approach. We have tested our approach on several finite and periodic systems, finding very good agreement with established methods and experimental results.
Keywords
Cite
@article{arxiv.1003.1137,
title = {An ab-initio converse NMR approach for pseudopotentials},
author = {D. Ceresoli and N. Marzari and G. Lopez and T. Thonhauser},
journal= {arXiv preprint arXiv:1003.1137},
year = {2010}
}
Comments
11 pages, 2 figures, 4 tables; references expanded