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van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
Open accessAbstract
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron interaction in the Hamiltonian into short- and long-range components. We propose a ``range-separated hybrid'' functional based on a local density approximation for the short-range exchange-correlation energy, combined with a long-range exact exchange energy. Long-range correlation effects are added by a second-order perturbational treatment. The resulting scheme is general and is particularly well adapted to describe van der Waals complexes, such as rare gas dimers.
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Citations
Cited by
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 31,038
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Vydrov, O. A., Heyd, J., Krukau, A. V., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2244560 · Cited by 989
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Antony, J., & Grimme, S. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b612585a · Cited by 513
Metadata
- Authors
- Ángyán, J. G., Gerber, I. C., Savin, A., & Toulouse, J.
- Venue
- Physical Review A
- Publisher
- American Physical Society (APS)
- Published
- 2005-07-19
- Volume
- 72
- Issue
- 1
- ISSN
- 0556-2791 (ISSN-L)
- 1050-2947
- 1094-1622
- OpenAlex
- W1977959479
- Cited by
- 324
- References
- 0
- FWCI
- 12.09
- Type
- journal article
- Language
- en
- Open access
- green
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- Ángyán, J. G., Gerber, I. C., Savin, A., & Toulouse, J. (2005). van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections. Physical Review A. https://doi.org/10.1103/physreva.72.012510
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