Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
Date
2015
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Physical Review B, Volume 92, issue 19, pp. 1-6
Abstract
We follow the evolution of the ionization potential (IP) for the paradigmatic quasi-one-dimensional transacetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer transpolyacetylene (TPA). Our results for short oligomers are very close to experimental available data. We find that the IP varies with oligomer length and converges to the given value for TPA with a smooth, coupled inverse-length-exponential behavior. Our prediction is based on an “internally consistent” scheme to adjust the exchange mixing parameter α of the PBEh hybrid density functional, so as to obtain a description of the electronic structure consistent with the quasiparticle approximation for the IP. This is achieved by demanding that the corresponding quasiparticle correction, in the GW@PBEh approximation, vanishes for the IP when evaluated at PBEh(αic). We find that αic is also system-dependent and converges with increasing oligomer length, enabling the dependence of the IP and other electronic properties to be identified.Description
Keywords
hybrid functionals, length dependence, many-body perturbation theory, polymers
Other note
Citation
Pinheiro, M, Caldas, M J, Rinke, P, Blum, V & Scheffler, M 2015, ' Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach ', Physical Review B, vol. 92, no. 19, 106804, pp. 1-6 . https://doi.org/10.1103/PhysRevB.92.195134