Show simple item record

dc.contributor.author
Stein, Christopher J.
dc.contributor.author
Reiher, Markus
dc.date.accessioned
2021-09-23T11:46:41Z
dc.date.available
2017-07-18T12:31:06Z
dc.date.available
2017-07-18T13:38:07Z
dc.date.available
2021-09-23T11:46:41Z
dc.date.issued
2017-04
dc.identifier.issn
0009-4293
dc.identifier.other
10.2533/chimia.2017.170
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/171469
dc.description.abstract
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we review how a property of these frontier orbitals, namely the entanglement entropy is related to static electron correlation. A subset of orbitals, the so-called active orbital space is an essential ingredient for all multi-configurational methods. We proposed an automated selection of this active orbital space, that would otherwise be a tedious and error prone manual procedure, based on entanglement measures. Here, we extend this scheme to demonstrate its capability for the selection of consistent active spaces for several excited states and along reaction coordinates.
en_US
dc.language.iso
en
en_US
dc.publisher
Swiss Chemical Society
en_US
dc.subject
Chemical reactions
en_US
dc.subject
Orbital entanglement
en_US
dc.subject
Quantum chemistry
en_US
dc.subject
Strong correlation
en_US
dc.title
Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes
en_US
dc.type
Journal Article
dc.date.published
2017-04-01
ethz.journal.title
Chimia
ethz.journal.volume
71
en_US
ethz.journal.issue
4
en_US
ethz.journal.abbreviated
Chimia
ethz.pages.start
170
en_US
ethz.pages.end
176
en_US
ethz.identifier.wos
ethz.publication.place
Bern
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::03736 - Reiher, Markus / Reiher, Markus
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::03736 - Reiher, Markus / Reiher, Markus
en_US
ethz.date.deposited
2017-07-18T12:31:06Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2017-07-18T13:38:09Z
ethz.rosetta.lastUpdated
2024-02-02T14:43:37Z
ethz.rosetta.versionExported
true
ethz.COinS
ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.atitle=Automated%20Identification%20of%20Relevant%20Frontier%20Orbitals%20for%20Chemical%20Compounds%20and%20Processes&rft.jtitle=Chimia&rft.date=2017-04&rft.volume=71&rft.issue=4&rft.spage=170&rft.epage=176&rft.issn=0009-4293&rft.au=Stein,%20Christopher%20J.&Reiher,%20Markus&rft.genre=article&rft_id=info:doi/10.2533/chimia.2017.170&
 Search print copy at ETH Library

Files in this item

FilesSizeFormatOpen in viewer

There are no files associated with this item.

Publication type

Show simple item record