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Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach

Publication ,  Journal Article
Pinheiro, M; Caldas, MJ; Rinke, P; Blum, V; Scheffler, M
Published in: Physical Review B - Condensed Matter and Materials Physics
November 18, 2015

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.

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Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

November 18, 2015

Volume

92

Issue

19

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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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 - Condensed Matter and Materials Physics, 92(19). https://doi.org/10.1103/PhysRevB.92.195134
Pinheiro, M., M. J. Caldas, P. Rinke, V. Blum, and M. Scheffler. “Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach.” Physical Review B - Condensed Matter and Materials Physics 92, no. 19 (November 18, 2015). https://doi.org/10.1103/PhysRevB.92.195134.
Pinheiro M, Caldas MJ, Rinke P, Blum V, Scheffler M. Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach. Physical Review B - Condensed Matter and Materials Physics. 2015 Nov 18;92(19).
Pinheiro, M., et al. “Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach.” Physical Review B - Condensed Matter and Materials Physics, vol. 92, no. 19, Nov. 2015. Scopus, doi:10.1103/PhysRevB.92.195134.
Pinheiro M, Caldas MJ, Rinke P, Blum V, Scheffler M. Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach. Physical Review B - Condensed Matter and Materials Physics. 2015 Nov 18;92(19).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

November 18, 2015

Volume

92

Issue

19

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences