A new family of hybrid density functionals
A new family of (range-separated) hybrid functionals is presented that corrects several of the shortcomings of the recently reported SSB-D functional. The new functionals include Grimme's D3 dispersion energy, contain a reduced number of parameters which have been optimized against a number of...
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2013 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/11441 |
| Acceso en línea: | http://hdl.handle.net/10256/11441 |
| Access Level: | acceso embargado |
| Palabra clave: | Funcional de densitat, Teoria del Density functionals |
| Sumario: | A new family of (range-separated) hybrid functionals is presented that corrects several of the shortcomings of the recently reported SSB-D functional. The new functionals include Grimme's D3 dispersion energy, contain a reduced number of parameters which have been optimized against a number of different interaction types. When comparing the new functionals with over thirty other density functionals, the new hybrid functional S12h and its range-separated analogue CAM-S12h are found to be the best performing ones for the different interaction types. The performance for spin states is poor for the hybrid functionals, but very well for the GGA counterpart S12g |
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