An ab-initio converse NMR approach for pseudopotentials

Details An ab-initio converse NMR approach for pseudopotentials An ab-initio converse NMR approach for pseudopotentials

2010-03-04

arxiv.org/abs/1003.1137v4

Phys. Rev. B 81, 184424 (2010)

Physics

Condensed Matter

Materials Science

11 pages, 2 figures, 4 tables; references expanded

Scientific paper

10.1103/PhysRevB.81.184424

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.

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