Gast ::
| Hauptseite > Publikationsdatenbank > Generalized Pauli constraints in reduced density matrix functional theory > print |
| Hauptseite > Publikationsdatenbank > Generalized Pauli constraints in reduced density matrix functional theory > print |
| 001 | 189541 | ||
| 005 | 20210129215408.0 | ||
| 024 | 7 | _ | |a 10.1063/1.4918346 |2 doi |
| 024 | 7 | _ | |a 0021-9606 |2 ISSN |
| 024 | 7 | _ | |a 1089-7690 |2 ISSN |
| 024 | 7 | _ | |a WOS:000353307700009 |2 WOS |
| 024 | 7 | _ | |a 2128/19004 |2 Handle |
| 024 | 7 | _ | |a altmetric:3752068 |2 altmetric |
| 024 | 7 | _ | |a pmid:25903867 |2 pmid |
| 037 | _ | _ | |a FZJ-2015-02688 |
| 041 | _ | _ | |a English |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Theophilou, Iris |0 P:(DE-Juel1)145847 |b 0 |e Corresponding Author |u fzj |
| 245 | _ | _ | |a Generalized Pauli constraints in reduced density matrix functional theory |
| 260 | _ | _ | |a Melville, NY |c 2015 |b American Institute of Physics |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1429256544_23226 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman’s ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone. |
| 536 | _ | _ | |a 142 - Controlling Spin-Based Phenomena (POF3-142) |0 G:(DE-HGF)POF3-142 |c POF3-142 |f POF III |x 0 |
| 536 | _ | _ | |a 143 - Controlling Configuration-Based Phenomena (POF3-143) |0 G:(DE-HGF)POF3-143 |c POF3-143 |f POF III |x 1 |
| 588 | _ | _ | |a Dataset connected to CrossRef, juser.fz-juelich.de |
| 700 | 1 | _ | |a Lathiotakis, Nektarios N. |0 0000-0002-5589-7930 |b 1 |
| 700 | 1 | _ | |a Marques, Miguel A. L. |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Helbig, Nicole |0 P:(DE-Juel1)144936 |b 3 |u fzj |
| 773 | _ | _ | |a 10.1063/1.4918346 |g Vol. 142, no. 15, p. 154108 - |0 PERI:(DE-600)1473050-9 |n 15 |p 154108 |t The @journal of chemical physics |v 142 |y 2015 |x 1089-7690 |
| 856 | 4 | _ | |y OpenAccess |u https://juser.fz-juelich.de/record/189541/files/1.4918346.pdf |
| 856 | 4 | _ | |y OpenAccess |x icon |u https://juser.fz-juelich.de/record/189541/files/1.4918346.gif?subformat=icon |
| 856 | 4 | _ | |y OpenAccess |x icon-1440 |u https://juser.fz-juelich.de/record/189541/files/1.4918346.jpg?subformat=icon-1440 |
| 856 | 4 | _ | |y OpenAccess |x icon-180 |u https://juser.fz-juelich.de/record/189541/files/1.4918346.jpg?subformat=icon-180 |
| 856 | 4 | _ | |y OpenAccess |x icon-640 |u https://juser.fz-juelich.de/record/189541/files/1.4918346.jpg?subformat=icon-640 |
| 856 | 4 | _ | |y OpenAccess |x pdfa |u https://juser.fz-juelich.de/record/189541/files/1.4918346.pdf?subformat=pdfa |
| 909 | C | O | |o oai:juser.fz-juelich.de:189541 |p openaire |p open_access |p VDB |p driver |p dnbdelivery |
| 910 | 1 | _ | |a Forschungszentrum Jülich GmbH |0 I:(DE-588b)5008462-8 |k FZJ |b 0 |6 P:(DE-Juel1)145847 |
| 910 | 1 | _ | |a Forschungszentrum Jülich GmbH |0 I:(DE-588b)5008462-8 |k FZJ |b 3 |6 P:(DE-Juel1)144936 |
| 913 | 0 | _ | |a DE-HGF |b Schlüsseltechnologien |l Grundlagen für zukünftige Informationstechnologien |1 G:(DE-HGF)POF2-420 |0 G:(DE-HGF)POF2-424 |2 G:(DE-HGF)POF2-400 |v Exploratory materials and phenomena |x 0 |
| 913 | 1 | _ | |a DE-HGF |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-140 |0 G:(DE-HGF)POF3-142 |2 G:(DE-HGF)POF3-100 |v Controlling Spin-Based Phenomena |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |b Energie |
| 913 | 1 | _ | |a DE-HGF |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-140 |0 G:(DE-HGF)POF3-143 |2 G:(DE-HGF)POF3-100 |v Controlling Configuration-Based Phenomena |x 1 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF3 |b Energie |
| 914 | 1 | _ | |y 2015 |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a IF < 5 |0 StatID:(DE-HGF)9900 |2 StatID |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1150 |2 StatID |b Current Contents - Physical, Chemical and Earth Sciences |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Thomson Reuters Master Journal List |
| 920 | 1 | _ | |0 I:(DE-Juel1)IAS-1-20090406 |k IAS-1 |l Quanten-Theorie der Materialien |x 0 |
| 920 | 1 | _ | |0 I:(DE-Juel1)PGI-1-20110106 |k PGI-1 |l Quanten-Theorie der Materialien |x 1 |
| 920 | 1 | _ | |0 I:(DE-82)080009_20140620 |k JARA-FIT |l JARA-FIT |x 2 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | _ | _ | |a I:(DE-Juel1)IAS-1-20090406 |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| 980 | _ | _ | |a I:(DE-82)080009_20140620 |
| 980 | 1 | _ | |a FullTexts |
| 981 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|