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research article
Ab initio converse NMR approach for pseudopotentials
2010
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.
Type
research article
Authors
Publication date
2010
Published in
Volume
81
Issue
18
Article Number
184424
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
June 29, 2012
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