Ab initio converse NMR approach for pseudopotentials
Name
Ceresoli-2010-Ab initio converse N.pdf
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Author(s)
Ceresoli, Davide
Marzari, Nicola
Lopez, M. G.
Thonhauser, T.
Date Issued
May 2010
Journal
Physical Review B
Publisher
American Physical Society
Citation
Ceresoli, D. et al. “Ab initio converse NMR approach for pseudopotentials.” Physical Review B 81.18 (2010): 184424. © 2010 The American Physical Society.
Version
Final published version
Abstract
We extend the recently developed converse NMR approach [Thonhauser et al., J. Chem. Phys. 131, 101101 (2009)] 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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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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.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.81.184424
