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Cited by 448

The DOI matches its Crossref record; 44 of the 44 references it cites were found in a registry or an index.

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

Open access
Blase, X., Attaccalite, C., Olevano, V.·2011·Physical Review B
DOI 10.1103/physrevb.83.115103
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Abstract

We evaluate the performances of ab initio $\mathit{GW}$ calculations for the ionization energies and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of 13 gas phase molecules of interest for organic electronic and photovoltaic applications, including the ${\mathrm{C}}_{60}$ fullerene, pentacene, free-base porphyrins and phtalocyanine, PTCDA, and standard monomers such as thiophene, fluorene, benzothiazole, or thiadiazole. Standard $G$${}_{0}$$W$${}_{0}$ calculations, that is, starting from eigenstates obtained with local or semilocal functionals, significantly improve the ionization energy and band gap as compared to density functional theory Kohn-Sham results, but the calculated quasiparticle values remain too small as a result of overscreening. Starting from Hartree-Fock-like eigenvalues provides much better results and is equivalent to performing self-consistency on the eigenvalues, with a resulting accuracy of 2%--4$%$ as compared to experiment. Our calculations are based on an efficient Gaussian-basis implementation of $\mathit{GW}$ with explicit treatment of the dynamical screening through contour deformation techniques.

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Metadata

Authors
Blase, X., Attaccalite, C., & Olevano, V.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
2011-03-04
Volume
83
Issue
11
ISSN
  • 1098-0121 (ISSN-L)
  • 1550-235X
DOI
10.1103/physrevb.83.115103
OpenAlex
W2046027452
Cited by
448
References
44
FWCI
18.07
Type
journal article
Language
en
Open access
green

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