dc.contributor.author | Viera, Daniel | eng |
dc.contributor.author | Capelle, K. | eng |
dc.contributor.author | Ullrich, Carsten A. | eng |
dc.date.issued | 2009 | eng |
dc.description | DOI: 10.1039/b902613d | eng |
dc.description.abstract | The exact exchange-correlation (XC) potential in time-dependent density-functional theory (TDDFT) is known to develop steps and discontinuities upon change of the particle number in spatially confined regions or isolated subsystems. We demonstrate that the self-interaction corrected adiabatic local-density approximation for the XC potential has this property, using the example of electron loss of a model quantum well system. We then study the influence of the XC potential discontinuity in a real-time simulation of a dissociation process of an asymmetric double quantum well system, and show that it dramatically affects the population of the resulting isolated single quantum wells. This indicates the importance of a proper account of the discontinuities in TDDFT descriptions of ionization, dissociation or charge transfer processes. | eng |
dc.description.sponsorship | C.A.U. was supported by NSF Grant No. DMR-0553485 and by Research Corporation. D.V. and K.C. were supported by FAPESP and CNPq. | eng |
dc.identifier.citation | Phys. Chem. Chem. Phys., 2009, 11, 4647 - 4654 | eng |
dc.identifier.issn | 1463-9076 | eng |
dc.identifier.uri | http://hdl.handle.net/10355/7577 | eng |
dc.language | English | eng |
dc.publisher | Royal Society of Chemistry | eng |
dc.relation.ispartofcollection | University of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publications | eng |
dc.subject | time-dependent density functional theory | eng |
dc.subject | exchange correlation | eng |
dc.subject.lcsh | Density functionals | eng |
dc.subject.lcsh | Electron configuration | eng |
dc.title | Physical signatures of discontinuities of the time-dependent exchange-correlation potential | eng |
dc.type | Article | eng |