The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Hybrid functionals applied to extended systems
Open accessAbstract
We present an overview of the description of structural, thermochemical, and electronic properties of extended systems using several well known hybrid Hartree-Fock/density-functional-theory functionals (PBE0, HSE03, and B3LYP). In addition we address a few aspects of the evaluation of the Hartree-Fock exchange interactions in reciprocal space, relevant to all methods that employ a plane wave basis set and periodic boundary conditions.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Self-citationDensity-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Cited by
Peverati, R., & Truhlar, D. G. (2014) · Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences · doi:10.1098/rsta.2012.0476 · Cited by 734
Le Bahers, T., Rérat, M., & Sautet, P. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp409724c · Cited by 319
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Metadata
- Authors
- Marsman, M., Paier, J., Stroppa, A., & Kresse, G.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2008-01-24
- Volume
- 20
- Issue
- 6
- Pages
- 064201
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2086781268
- Cited by
- 704
- References
- 5
- FWCI
- 18.95
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Marsman, M., Paier, J., Stroppa, A., & Kresse, G. (2008). Hybrid functionals applied to extended systems. Journal of Physics: Condensed Matter. https://doi.org/10.1088/0953-8984/20/6/064201
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
