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 accessAbstract
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.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
Table of Integrals, Series, and Products
(1980) · Elsevier eBooks · doi:10.1016/c2013-0-10754-4 · Cited by 18,782
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
The SIESTA method for ab initio order-N materials simulation
Soler, J. M., Artacho, E., Gale, J. D., García, A., Junquera, J., Ordejón, P., & Sánchez-Portal, D. (2002) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/14/11/302 · Cited by 12,218
Press, W. H., Teukolsky, S. L. A., Flannery, B. P., & Vetterling, W. T. (1990) · Infoscience (Ecole Polytechnique Fédérale de Lausanne) · Cited by 6,980
Rationale for mixing exact exchange with density functional approximations
Perdew, J. P., Ernzerhof, M., & Burke, K. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472933 · Cited by 6,629
Szabó, A., & Ostlund, N. S. (1982) · Cited by 6,232
Tables of Integrals, Series, and Products.
Bello, A. L., Gradshteyn, I. S., Ryzhik, I. M., & Jeffrey, A. (1995) · The Statistician · doi:10.2307/2348458 · Cited by 5,860
Hedin, L. (1965) · Physical Review · doi:10.1103/physrev.139.a796 · Cited by 5,481
Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
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
- OpenAlex
- W2046027452
- Cited by
- 448
- References
- 44
- FWCI
- 18.07
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications. https://app.cochat.ai/papers/10.1103/physrevb.83.115103
- The paper
- Blase, X., Attaccalite, C., & Olevano, V. (2011). First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications. Physical Review B. https://doi.org/10.1103/physrevb.83.115103
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
