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arXiv · 1003.1137

An ab-initio converse NMR approach for pseudopotentials

D. Ceresoli·N. Marzari·G. Lopez·T. Thonhauser
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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.

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D. Ceresoli, N. Marzari, G. Lopez, T. Thonhauser. 2010-03-04. An ab-initio converse NMR approach for pseudopotentials. https://doi.org/10.1103/physrevb.81.184424

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