dc.contributor.author | Gould, Tim | |
dc.contributor.author | Kronik, Leeor | |
dc.contributor.author | Pittalis, Stefano | |
dc.date.accessioned | 2019-05-29T12:35:50Z | |
dc.date.available | 2019-05-29T12:35:50Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.doi | 10.1063/1.5022832 | |
dc.identifier.uri | http://hdl.handle.net/10072/380367 | |
dc.description.abstract | By studying the lowest excitations of an exactly solvable one-dimensional soft-Coulomb molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfer processes. Furthermore, we compute the approximate excitation energies obtained by using the exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [T. Gould and S. Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively. | |
dc.description.peerreviewed | Yes | |
dc.language | English | |
dc.language.iso | eng | |
dc.publisher | American Institute of Physics | |
dc.publisher.place | United States | |
dc.relation.ispartofchapter | 174101 | |
dc.relation.ispartofpagefrom | 1 | |
dc.relation.ispartofpageto | 11 | |
dc.relation.ispartofissue | 17 | |
dc.relation.ispartofjournal | Journal of Chemical Physics | |
dc.relation.ispartofvolume | 148 | |
dc.subject.fieldofresearch | Physical sciences | |
dc.subject.fieldofresearch | Chemical sciences | |
dc.subject.fieldofresearch | Physical chemistry not elsewhere classified | |
dc.subject.fieldofresearch | Engineering | |
dc.subject.fieldofresearchcode | 51 | |
dc.subject.fieldofresearchcode | 34 | |
dc.subject.fieldofresearchcode | 340699 | |
dc.subject.fieldofresearchcode | 40 | |
dc.title | Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory | |
dc.type | Journal article | |
dc.type.description | C1 - Articles | |
dc.type.code | C - Journal Articles | |
dc.description.version | Accepted Manuscript (AM) | |
gro.faculty | Griffith Sciences, School of Environment and Science | |
gro.rights.copyright | © 2018 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in 148, 174101 (2018) and may be found at https://aip.scitation.org/doi/10.1063/1.5022832. | |
gro.hasfulltext | Full Text | |
gro.griffith.author | Gould, Tim J. | |