Density-functional theory on graphs
| dc.contributor.author | Penz, Markus | |
| dc.contributor.author | van Leeuwen, Robert | |
| dc.date.accessioned | 2022-02-08T11:07:23Z | |
| dc.date.available | 2022-02-08T11:07:23Z | |
| dc.date.issued | 2021 | |
| dc.identifier.citation | Penz, M., & van Leeuwen, R. (2021). Density-functional theory on graphs. <i>Journal of Chemical Physics</i>, <i>155</i>(24), Article 244111. <a href="https://doi.org/10.1063/5.0074249" target="_blank">https://doi.org/10.1063/5.0074249</a> | |
| dc.identifier.other | CONVID_103958360 | |
| dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/79682 | |
| dc.description.abstract | The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg–Kohn theorem is found void, in general, while many insights into the topological structure of the density-potential mapping can be won. We give precise conditions for a ground state to be uniquely v-representable and are able to prove that this property holds for almost all densities. A set of examples illustrates the theory and demonstrates the non-convexity of the pure-state constrained-search functional. | en |
| dc.format.mimetype | application/pdf | |
| dc.language.iso | eng | |
| dc.publisher | AIP Publishing | |
| dc.relation.ispartofseries | Journal of Chemical Physics | |
| dc.rights | In Copyright | |
| dc.title | Density-functional theory on graphs | |
| dc.type | article | |
| dc.identifier.urn | URN:NBN:fi:jyu-202202081434 | |
| 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.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
| dc.description.reviewstatus | peerReviewed | |
| dc.relation.issn | 0021-9606 | |
| dc.relation.numberinseries | 24 | |
| dc.relation.volume | 155 | |
| dc.type.version | acceptedVersion | |
| dc.rights.copyright | © 2021 Author(s). Published under an exclusive license by AIP Publishing. | |
| dc.rights.accesslevel | openAccess | fi |
| dc.relation.grantnumber | 317139 | |
| dc.subject.yso | kvanttimekaniikka | |
| dc.subject.yso | tiheysfunktionaaliteoria | |
| dc.format.content | fulltext | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p5563 | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p28852 | |
| dc.rights.url | http://rightsstatements.org/page/InC/1.0/?language=en | |
| dc.relation.doi | 10.1063/5.0074249 | |
| dc.relation.funder | Research Council of Finland | en |
| dc.relation.funder | Suomen Akatemia | fi |
| jyx.fundingprogram | Academy Project, AoF | en |
| jyx.fundingprogram | Akatemiahanke, SA | fi |
| jyx.fundinginformation | The authors express their gratitude toward Michael Ruggenthaler who helped them with the final draft of the manuscript during a joint stay at the Oberwolfach Research Institute for Mathematics. M.P. further acknowledges helpful discussions with Alexander Steinicke, the hospitality provided by Aisha during the final stage of this work, and financial support by the Erwin Schrödinger Fellowship (Grant No. J 4107-N27) of the FWF (Austrian Science Fund). R.v.L. acknowledges the Academy of Finland for support under Project No. 317139. | |
| dc.type.okm | A1 |
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