The DOI matches its Crossref record; 38 of the 38 references it cites were found in a registry or an index.
Accurate Bulk Properties from Approximate Many-Body Techniques
Abstract
For ab initio electronic structure calculations, the random-phase approximation to the correlation energy is supposed to be a suitable complement to the exact exchange energy. We show that lattice constants, atomization energies of solids, and adsorption energies on metal surfaces evaluated using this approximation are in very good agreement with experiment. Since the method is fairly efficient and handles ionic, metallic, and van der Waals bonded systems equally well, it is a very promising choice to improve upon density functional theory calculations, without resorting to more demanding diffusion Monte Carlo or quantum chemical methods.
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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
Saal, J. E., Kirklin, S., Aykol, M., Meredig, B., & Wolverton, C. (2013) · JOM · doi:10.1007/s11837-013-0755-4 · Cited by 2,584
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
Zhao, C., Xu, G.-L., Yu, Z., Zhang, L., Hwang, I., Mo, Y.-X., Ren, Y., Cheng, L., Sun, C.-J., Ren, Y., et al. (2021) · Nature Nanotechnology · doi:10.1038/s41565-020-00797-w · Cited by 650
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
- Harl, J., & Kresse, G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-07-29
- Volume
- 103
- Issue
- 5
- Pages
- 056401-056401
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2085111837
- Cited by
- 414
- References
- 38
- FWCI
- 16.91
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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