Ab initio converse NMR approach for pseudopotentials
Author(s)Ceresoli, Davide; Marzari, Nicola; Lopez, M. G.; Thonhauser, T.
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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.
DepartmentMassachusetts Institute of Technology. Department of Materials Science and Engineering
Physical Review B
American Physical Society
Ceresoli, D. et al. “Ab initio converse NMR approach for pseudopotentials.” Physical Review B 81.18 (2010): 184424. © 2010 The American Physical Society.
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