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Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
Open accessAbstract
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density-functional and long-range random phase approximations. This method corrects several shortcomings of the standard random phase approximation and it is particularly well suited for describing weakly bound van der Waals systems, as demonstrated on the challenging cases of the dimers Be2 and Ne2.
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Citations
Cites
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
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
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
Double‐hybrid density functionals
Goerigk, L., & Grimme, S. (2014) · WIREs Computational Molecular Science · doi:10.1002/wcms.1193 · Cited by 396
Metadata
- Authors
- Toulouse, J., Gerber, I. C., Jansen, G., Savin, A., & Ángyán, J. G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-03-03
- Volume
- 102
- Issue
- 9
- Pages
- 096404-096404
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2052766668
- Cited by
- 267
- References
- 1
- FWCI
- 12.83
- Type
- journal article
- Language
- en
- Open access
- green
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- Toulouse, J., Gerber, I. C., Jansen, G., Savin, A., & Ángyán, J. G. (2009). Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation. Physical Review Letters. https://doi.org/10.1103/physrevlett.102.096404
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