First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
By X. Blase, C. Attaccalite, V. Olevano. 2010
305 citations recorded by the source corpus.
We evaluate the performances of ab initio 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 C60 fullerene, pentacene, free-base porphyrins and phtalocyanine, PTCDA, and standard monomers such as thiophene, fluorene, benzothiazole, or thiadiazole. Standard G0W0 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 GW with explicit treatment of the dynamical screening through contour deformation techniques.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering
View Paper: https://www.semanticscholar.org/paper/4f3393cd71f67e6655b376ef0bd6c43b91bb6519
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In Atomic and Molecular Physics, and Optics
In Electrical and Electronic Engineering
Citations in the corpus
- Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures (2017, background): “GW calculations of freestanding 2D materials The performance of the GW approximation has been thoroughly established for bulk materials [56–58] and more recently also for molecules [59, 60].”
- GW method and Bethe–Salpeter equation for calculating electronic excitations (2016, background): “Some literatures have discussed this issues for basis sets composed by Gaussian orbitals, numerically atomic orbitals, and so forth.(38,40,46,47,54,92,97)”