Ab initio converse NMR approach for pseudopotentials

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.


Published in:
Physical Review B, 81, 18, 184424
Year:
2010
ISSN:
1098-0121
Keywords:
Laboratories:




 Record created 2012-06-29, last modified 2018-03-17


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