dc.contributor.author | Lani, Giovanna | |
dc.contributor.author | Marino, Simone Di | |
dc.contributor.author | Gerolin, Augusto | |
dc.contributor.author | van Leeuwen, Robert | |
dc.contributor.author | Gori-Giorgi, Paola | |
dc.date.accessioned | 2016-08-24T09:29:00Z | |
dc.date.available | 2016-08-24T09:29:00Z | |
dc.date.issued | 2016 | |
dc.identifier.citation | Lani, G., Marino, S. D., Gerolin, A., van Leeuwen, R., & Gori-Giorgi, P. (2016). The adiabatic strictly-correlated-electrons functional : kernel and exact properties. <i>Physical Chemistry Chemical Physics</i>, <i>18</i>(31), 21092-21101. <a href="https://doi.org/10.1039/C6CP00339G" target="_blank">https://doi.org/10.1039/C6CP00339G</a> | |
dc.identifier.other | CONVID_26141252 | |
dc.identifier.other | TUTKAID_70788 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/51038 | |
dc.description.abstract | We investigate a number of formal properties of the adiabatic strictly-correlated electrons (SCE) functional,
relevant for time-dependent potentials and for kernels in linear response time-dependent density functional
theory. Among the former, we focus on the compliance to constraints of exact many-body theories, such
as the generalised translational invariance and the zero-force theorem. Within the latter, we derive
an analytical expression for the adiabatic SCE Hartree exchange–correlation kernel in one dimensional
systems, and we compute it numerically for a variety of model densities. We analyse the non-local
features of this kernel, particularly the ones that are relevant in tackling problems where kernels derived
from local or semi-local functionals are known to fail. | |
dc.language.iso | eng | |
dc.publisher | RSC Publications | |
dc.relation.ispartofseries | Physical Chemistry Chemical Physics | |
dc.subject.other | adiabatic strictly-correlated electrons | |
dc.subject.other | kernel | |
dc.subject.other | formal proberties | |
dc.title | The adiabatic strictly-correlated-electrons functional : kernel and exact properties | |
dc.type | article | |
dc.identifier.urn | URN:NBN:fi:jyu-201608093739 | |
dc.contributor.laitos | Fysiikan laitos | fi |
dc.contributor.laitos | Department of Physics | en |
dc.contributor.oppiaine | Nanoscience Center | fi |
dc.contributor.oppiaine | Nanoscience Center | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.date.updated | 2016-08-09T06:15:06Z | |
dc.type.coar | journal article | |
dc.description.reviewstatus | peerReviewed | |
dc.format.pagerange | 21092-21101 | |
dc.relation.issn | 1463-9076 | |
dc.relation.numberinseries | 31 | |
dc.relation.volume | 18 | |
dc.type.version | publishedVersion | |
dc.rights.copyright | © the Authors, 2016. This is an open access article licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. The journal is © the Owner Societies 2016. | |
dc.rights.accesslevel | openAccess | fi |
dc.rights.url | https://creativecommons.org/licenses/by-nc/3.0/ | |
dc.relation.doi | 10.1039/C6CP00339G | |