dc.contributor.author | Li, Yonghui, 1975- | eng |
dc.contributor.author | Ullrich, Carsten A. | eng |
dc.date.issued | 2008 | eng |
dc.description | doi:10.1063/1.2955733 http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000129000004044105000001&idtype=cvips&prog=normal&doi=10.1063/1.2955733 | eng |
dc.description.abstract | We study the mapping between time-dependent densities and potentials for noninteracting electronic systems on lattices. As discovered recently by Baer [J. Chem. Phys. 128, 044103 (2008) ], there exist well- behaved time-dependent density functions on lattices which cannot be associated with any real time-dependent potential. This breakdown of time-dependent V- representability can be tracked down to problems with the continuity equation which arise from discretization of the kinetic-energy operator. Examples are given for lattices with two points and with N points, and implications for practical numerical applications of time-dependent density-functional theory are discussed. In the continuum limit, time-dependent noninteracting V-representability is restored. | eng |
dc.description.sponsorship | This work was supported by NSF Grant No. DMR-
0553485 and by Research Corporation. We thank Giovanni Vignale, Ilya Tokatly, and Klaus Capelle for helpful comments. | eng |
dc.identifier.citation | J. Chem. Phys. 129, 044105 (2008) | eng |
dc.identifier.issn | 0021-9606 | eng |
dc.identifier.uri | http://hdl.handle.net/10355/7579 | eng |
dc.language | English | eng |
dc.publisher | American Institute of Physics | 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 | density functional theory | eng |
dc.subject | time-dependent density functional theory | eng |
dc.subject.lcsh | Density functionals | eng |
dc.title | Time-dependent V-representability on lattice systems | eng |
dc.type | Article | eng |