The DOI matches its Crossref record; 50 of the 50 references it cites were found in a registry or an index.
Molecular tests of the random phase approximation to the exchange-correlation energy functional
Abstract
The exchange-correlation energy functional within the random phase approximation (RPA) is recast into an explicitly orbital-dependent form. A method to evaluate the functional in finite basis sets is introduced. The basis set dependence of the RPA correlation energy is analyzed. Extrapolation using large, correlation-consistent basis sets is essential for accurate estimates of RPA correlation energies. The potential energy curve of ${\mathrm{N}}_{2}$ is discussed. The RPA is found to recover most of the strong static correlation at large bond distance. Atomization energies of main-group molecules are rather uniformly underestimated by the RPA. The method performs better than generalized-gradient-type approximations (GGA's) only for some electron-rich systems. However, the RPA functional is free of error cancellation between exchange and correlation, and behaves qualitatively correct in the high-density limit, as is demonstrated by the coupling strength decomposition of the atomization energy of ${\mathrm{F}}_{2}.$ The GGA short-range correlation correction to the RPA by Yan, Perdew, and Kurth [Phys. Rev. B 61, 16 430 (2000)] does not seem to improve atomization energies consistently.
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Cites
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Cited by
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
From DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Schwabe, T., & Grimme, S. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b608478h · Cited by 608
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
Metadata
- Authors
- Furche, F.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2001-10-19
- Volume
- 64
- Issue
- 19
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2070623500
- Cited by
- 455
- References
- 50
- FWCI
- 4.71
- Type
- journal article
- Language
- en
- Open access
- closed
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