liu.seSearch for publications in DiVA
Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Assessing frequency-dependent site polarisabilities in linear response polarisable embedding
Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten. University of Southern Denmark, Denmark.
KTH Royal Institute Technology, Sweden.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk kemi. Linköpings universitet, Tekniska fakulteten.
University of Southern Denmark, Denmark.
2017 (engelsk)Inngår i: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, nr 1-2, s. 39-47Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

In this paper, we discuss the impact of using a frequency-dependent embedding potential in quantum chemical embedding calculations of response properties. We show that the introduction of a frequency-dependent embedding potential leads to further model complications upon solving the central equations defining specific molecular properties. On the other hand, we also show from a numerical point of view that the consequences of using such a frequency-dependent embedding potential is almost negligible. Thus, for the kind of systems and processes studied in this paper the general recommendation is to use frequency-independent embedding potentials since this leads to less complicated model issues. However, larger effects are expected if the absorption bands of the environment are closer to that of the region treated using quantum mechanics. [GRAPHICS]

sted, utgiver, år, opplag, sider
TAYLOR & FRANCIS LTD , 2017. Vol. 115, nr 1-2, s. 39-47
Emneord [en]
Frequency-dependent embedding potential; QM/MM embedding; distributed polarisabilities; response properties
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-136372DOI: 10.1080/00268976.2016.1177667ISI: 000396794700006OAI: oai:DiVA.org:liu-136372DiVA, id: diva2:1087794
Merknad

Funding Agencies|Danish Councils for Independent Research (DFF) [FI-0602-02122B]; Villum Foundation; DeIC National HPC Center, SDU; Swedish Research Council [621-2014-4646]

Tilgjengelig fra: 2017-04-10 Laget: 2017-04-10 Sist oppdatert: 2017-11-29

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekst

Søk i DiVA

Av forfatter/redaktør
Nörby, MortenNorman, Patrick
Av organisasjonen
I samme tidsskrift
Molecular Physics

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 206 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf