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research article

Ab initio converse NMR approach for pseudopotentials

Ceresoli, D.
•
Marzari, N.  
•
Lopez, M. G.
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2010
Physical Review B

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.

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Type
research article
DOI
10.1103/PhysRevB.81.184424
Author(s)
Ceresoli, D.
Marzari, N.  
Lopez, M. G.
Thonhauser, T.
Date Issued

2010

Published in
Physical Review B
Volume

81

Issue

18

Article Number

184424

Subjects

chemical-shifts

•

stacking interactions

•

systems

•

dna

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
THEOS  
Available on Infoscience
June 29, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/82930
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