An ab-initio converse NMR approach for pseudopotentials

TL;DR

This paper extends the converse NMR method to work with norm-conserving pseudopotentials, enabling efficient ab-initio calculation of NMR chemical shifts for various elements within plane-wave frameworks.

Contribution

It introduces a new extension of the converse NMR approach compatible with non-local pseudopotentials, broadening its applicability.

Findings

Good agreement with established methods

Accurate chemical shift predictions for multiple systems

Efficient calculations within plane-wave pseudopotential approach

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.