Ab initio converse NMR approach for pseudopotentials
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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.
Date issued
2010-05Department
Massachusetts Institute of Technology. Department of Materials Science and EngineeringJournal
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
ISSN
1550-235X