The DOI matches its Crossref record; 54 of the 54 references it cites were found in a registry or an index.
Recent developments in libxc — A comprehensive library of functionals for density functional theory
Open accessAbstract
libxc is a library of exchange–correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, libxc is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.
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Citations
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
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
Density-functional theory of atoms and molecules
Patterson, J. D. (1989) · Annals of Nuclear Energy · doi:10.1016/0306-4549(89)90016-9 · Cited by 12,545
Density Functional Theory of Atoms and Molecules
Parr, R. G. (1980) · Horizons of Quantum Chemistry · doi:10.1007/978-94-009-9027-2_2 · Cited by 11,964
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Grimme, S. (2004) · Journal of Computational Chemistry · doi:10.1002/jcc.20078 · Cited by 5,221
Cited by
Software update: The ORCA program system—Version 5.0
Neese, F. (2022) · WIREs Computational Molecular Science · doi:10.1002/wcms.1606 · Cited by 4,963
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Recent developments in the P y SCF program package
Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
Self-citationBorlido, P., Schmidt, J., Huran, A. W., Tran, F., Marques, M. A. L., & Botti, S. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00360-0 · Cited by 341
Self-citationPela, R. R., Hsiao, C.-L., Hultman, L., Birch, J., & Gueorguiev, G. K. (2024) · Physical Chemistry Chemical Physics · doi:10.1039/d3cp05295h · Cited by 75
Metadata
- Authors
- Lehtola, S., Steigemann, C., Oliveira, M. J. T., & Marques, M. A. L.
- Venue
- SoftwareX
- Publisher
- Elsevier BV
- Published
- 2018-01
- Volume
- 7
- Pages
- 1-5
- ISSN
- 2352-7110 (ISSN-L)
- OpenAlex
- W2769331892
- Cited by
- 872
- References
- 54
- Type
- software paper
- Language
- en
- Open access
- gold
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- Lehtola, S., Steigemann, C., Oliveira, M. J. T., & Marques, M. A. L. (2018). Recent developments in libxc — A comprehensive library of functionals for density functional theory. SoftwareX. https://doi.org/10.1016/j.softx.2017.11.002
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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.
