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Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
Abstract
We present lattice constants, bulk moduli, and atomization energies of solids using the correlation energy evaluated within the adiabatic connection fluctuation-dissipation framework and applying the random-phase approximation. Recently, we have shown [Phys. Rev. Lett. 103, 056401 (2009)] that geometrical properties and heats of formation are well described within this approximation. We extend this study to a larger set of materials and focus on the treatment of metals and the effect introduced by the frozen-core approximation.
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Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
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Self-citationSelf-Consistent Equations Including Exchange and Correlation Effects
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Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Density-Functional Theory for Time-Dependent Systems
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Van der Waals density functionals applied to solids
Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624
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 ABINIT software package
Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J.-M., Bieder, J., Bokhanchuk, A., et al. (2016) · Computer Physics Communications · doi:10.1016/j.cpc.2016.04.003 · Cited by 895
Random-phase approximation and its applications in computational chemistry and materials science
Ren, X., Rinke, P., Joas, C., & Scheffler, M. (2012) · Journal of Materials Science · doi:10.1007/s10853-012-6570-4 · Cited by 610
Dye-sensitized solar cells strike back
Muñoz-García, A. B., Benesperi, I., Boschloo, G., Concepcion, J. J., Delcamp, J. H., Gibson, E. A., Meyer, G. J., Pavone, M., Pettersson, H., Hagfeldt, A., et al. (2021) · Chemical Society Reviews · doi:10.1039/d0cs01336f · Cited by 544
Metadata
- Authors
- Harl, J., Schimka, L., & Kresse, G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2010-03-17
- Volume
- 81
- Issue
- 11
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2066966625
- Cited by
- 470
- References
- 5
- FWCI
- 12.06
- Type
- journal article
- Language
- en
- Open access
- closed
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- Harl, J., Schimka, L., & Kresse, G. (2010). Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids. Physical Review B. https://doi.org/10.1103/physrevb.81.115126
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