The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
All-electron magnetic response with pseudopotentials: NMR chemical shifts
Open accessAbstract
A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the projector augmented-wave approach of Bl\"ochl [P. E. Bl\"ochl, Phys. Rev. B 50, 17 953 (1994)] and the method of Mauri et al. [F. Mauri, B. G. Pfrommer, and S. G. Louie, Phys. Rev. Lett. 77, 5300 (1996)]. The theory is successfully validated for molecules by comparison with a selection of quantum chemical results, and in periodic systems by comparison with plane-wave all-electron results for diamond.
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Cites
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Full-potential, linearized augmented plane wave programs for crystalline systems
Blaha, P., Schwarz, K., Sorantin, P., & Trickey, S. B. (1990) · Computer Physics Communications · doi:10.1016/0010-4655(90)90187-6 · Cited by 3,592
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Self-citationFirst principles methods using CASTEP
Clark, S. J., Segall, M. D., Pickard, C. J., Hasnip, P. J., Probert, M. I. J., Refson, K., & Payne, M. C. (2005) · Zeitschrift für Kristallographie - Crystalline Materials · doi:10.1524/zkri.220.5.567.65075 · Cited by 14,633
Self-citationFirst-principles simulation: ideas, illustrations and the CASTEP code
Segall, M. D., Lindan, P. J. D., Probert, M. J., Pickard, C. J., Hasnip, P. J., Clark, S. J., & Payne, M. C. (2002) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/14/11/301 · Cited by 11,853
Self-citationAdvanced capabilities for materials modelling with Q uantum ESPRESSO
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361
Self-citationMaximally localized Wannier functions: Theory and applications
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Metadata
- Authors
- Pickard, C. J., & Mauri, F.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2001-05-10
- Volume
- 63
- Issue
- 24
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2026195773
- Cited by
- 1,834
- References
- 4
- FWCI
- 7.31
- Type
- journal article
- Language
- en
- Open access
- green
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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