Ab initio converse NMR approach for pseudopotentials

Citation Ceresoli, D. et al. " Ab initio converse NMR approach for pseudopotentials. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. We extend the recently developed converse NMR approach ͓Thonhauser et al., J. Chem. Phys. 131, 101101 ͑2009͔͒ such that it can be used in conjunction with norm-conserving, nonlocal 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.