| dc.contributor.author | Ceresoli, Davide | |
| dc.contributor.author | Marzari, Nicola | |
| dc.contributor.author | Lopez, M. G. | |
| dc.contributor.author | Thonhauser, T. | |
| dc.date.accessioned | 2010-09-23T20:56:18Z | |
| dc.date.available | 2010-09-23T20:56:18Z | |
| dc.date.issued | 2010-05 | |
| dc.date.submitted | 2010-03 | |
| dc.identifier.issn | 1550-235X | |
| dc.identifier.ismn | 1098-0121 | |
| dc.identifier.uri | http://hdl.handle.net/1721.1/58691 | |
| dc.description.abstract | 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. | en_US |
| dc.description.sponsorship | United States. Department of Energy | en_US |
| dc.description.sponsorship | SciDAC Institute on Quantum Simulation of Materials and Nanostructures | en_US |
| dc.language.iso | en_US | |
| dc.publisher | American Physical Society | en_US |
| dc.relation.isversionof | http://dx.doi.org/10.1103/PhysRevB.81.184424 | en_US |
| dc.rights | Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. | en_US |
| dc.source | APS | en_US |
| dc.title | Ab initio converse NMR approach for pseudopotentials | en_US |
| dc.type | Article | en_US |
| dc.identifier.citation | Ceresoli, D. et al. “Ab initio converse NMR approach for pseudopotentials.” Physical Review B 81.18 (2010): 184424. © 2010 The American Physical Society. | en_US |
| dc.contributor.department | Massachusetts Institute of Technology. Department of Materials Science and Engineering | en_US |
| dc.contributor.approver | Ceresoli, Davide | |
| dc.contributor.mitauthor | Ceresoli, Davide | |
| dc.contributor.mitauthor | Marzari, Nicola | |
| dc.relation.journal | Physical Review B | en_US |
| dc.eprint.version | Final published version | en_US |
| dc.type.uri | http://purl.org/eprint/type/JournalArticle | en_US |
| eprint.status | http://purl.org/eprint/status/PeerReviewed | en_US |
| dspace.orderedauthors | Ceresoli, D.; Marzari, N.; Lopez, M. G.; Thonhauser, T. | en |
| dc.identifier.orcid | https://orcid.org/0000-0002-9831-0773 | |
| mit.license | PUBLISHER_POLICY | en_US |
| mit.metadata.status | Complete | |
