List of publications based on BSE/GW calculations performed with Fiesta


    2017

  1. "Correlated electron-hole mechanism for molecular doping in organic semiconductors", Jing Li, Gabriele D'Avino, Anton Pershin, Denis Jacquemin, Ivan Duchemin, David Beljonne, Xavier Blase, Phys. Rev. Materials 1, XXX (2017). Link to arXiv

  2. "Is the Bethe-Salpeter Formalism Accurate for Excitation Energies ? Comparisons with TD-DFT, CASPT2 and EOM-CCSD", Denis Jacquemin, Ivan Duchemin, Xavier Blase, J. Phys. Chem. Lett. 8, 1524 (2017). Link to paper

  3. "Helium Atom Excitations by the GW and Bethe-Salpeter Many-Body Formalism", Jing Li, Markus Holzmann, Ivan Duchemin, Xavier Blase, Valerio Olevano, Phys. Rev. Lett. 118, 163001 (2017). Link to paper   Link to arXiv

  4. "Modelling the Photochrome-TiO2 Interface with Bethe-Salpeter and TD-DFT Methods", Daniel Escudero, Ivan Duchemin, Xavier Blase, Denis Jacquemin, J. Phys. Chem. Lett. 8, 936 (2017). Link to paper

  5. "Benchmark of Bethe-Salpeter for Triplet Excited-States", Denis Jacquemin, Ivan Duchemin, Aymeric Blondel, and Xavier Blase, J. Chem. Theory Comput. 13 767 (2017). Link to paper

  6. "Hybrid and constrained resolution-of-identity techniques for Coulomb integrals", Ivan Duchemin, Jing Li, and Xavier Blase, J. Chem. Theor. Comput. 13 1199 (2017). Link to paper

  7. "Bethe-Salpeter Study of Cationic Dyes: Comparisons with ADC(2) and TD-DFT", Cloé Azarias, Ivan Duchemin, X. Blase, and Denis Jacquemin, J. Chem. Phys. 146, 034301 (2017). Link to paper

    2016

  8. "Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths", Denis Jacquemin, Ivan Duchemin, Aymeric Blondel, and Xavier Blase, J. Chem. Theory Comput. 12, 3969-3981 (2016). Link to paper

  9. "Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids", Jing Li, Gabriele D'Avino, Ivan Duchemin, David Beljonne, and Xavier Blase, J. Phys. Chem. Lett. 2016 (ASAP). Link to paper

  10. "Electronic and optical properties of hexathiapentacene in the gas and crystal phases", R. Cardia, G. Malloci, G.-M. Rignanese, X. Blase, E. Molteni, and G. Cappellini, Phys. Rev. B 93, 235132 (2016). Link to paper

  11. "Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach", Ivan Duchemin, Denis Jacquemin and Xavier Blase, J. Chem. Phys. 144, 164106 (2016). Link to paper

  12. "GW and Bethe-Salpeter study of small water clusters", X. Blase, P. Boulanger, F. Bruneval, M. Fernandez-Serra, and I. Duchemin, J. Chem. Phys. 144, 034109 (2016). Link to paper

    2015

  13. "0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2 and BSE/GW formalisms for 80 Real-Life Compounds", Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier, J. Chem. Theory Comput., 2015, 11 (11), pp 5340-5359. Article on JCTC cover

  14. "Ab initio Calculations of Open Cell Voltage in Li-ion Organic Radical Batteries", Dardenne, Nicolas; Blase, Xavier; Hautier, Geoffroy; Charlier, Jean-Christophe; Rignanese, Gian-Marco, J. Phys. Chem. C J. Phys. Chem. C, 2015, 119 (41), pp 23373-23378. Link to paper

  15. "Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set", D. Jacquemin, I. Duchemin, X. Blase, J. Chem. Theory Comput. 2015, 11, pp 3290-3304. Open access ACS Editor's choice. Link to paper

  16. "Exploring approximations to the GW self-energy ionic gradients", C. Faber, P. Boulanger, C. Attaccalite, E. Cannuccia, I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. B 91, 155109 (2015). Link to paper

  17. "Does excess energy assist photogeneration in an organic low band-gap solar cell?", Tobias Hahn, Johannes Geiger, Xavier Blase, Ivan Duchemin, Dorota Niedzialek, Steffen Tscheuschner, David Beljonne, Anna Köhler and Heinz Bässler, Adv. Funct. Mater. 25 (8), pp. 1287-1295 (2015). Online Abstract

  18. "First principles calculations of charge transfer excitations in polymer-fullerene complexes: Influence of excess energy", D. Niedzialek, I. Duchemin, T. Branquinho de Queiroz, S. Osella, A. Rao, R. Friend, X. Blase, S. Kümmel, and D. Beljonne, Adv. Funct. Mater. 25 pp. 1287-1295 (2015). Online Abstract

    2014

  19. "Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples", P. Boulanger, S. Chibani, B. Le Guennic, I. Duchemin, X. Blase, and D. Jacquemin, J. Chem. Theory Comput. 2014, 10 (10), pp 4548-4556. Link to paper

  20. "Benchmark Many-Body GW and Bethe-Salpeter calculations for small transition-metal molecules", S. Korbel, P. Boulanger, I. Duchemin, X. Blase, M.A.L. Marques, and S. Botti, J. Chem. Theory Comput. (in press). Abstract online

  21. "Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach", P. Boulanger, D. Jacquemin, I. Duchemin, and X. Blase, J. Chem. Theory Comput., 2014, 10 (3), pp 1212-1218 Abstract online

  22. " Review article: Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms", C. Faber, P. Boulanger, C. Attaccalite, I. Duchemin, and X. Blase, "Special issue: Density functional theory across chemistry, physics and biology", Phil. Trans. R. Soc. A. (2014) 372 , Link to Paper

    2013

  23. "Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide", C. Faber, P. Boulanger, I. Duchemin, C. Attaccalite, and X. Blase, J. Chem. Phys. 139, 194308 (2013). Link to Paper

  24. "Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: a many-body Bethe-Salpeter study", I. Duchemin and X. Blase, Phys. Rev. B 87, 245412 (2013). Link to arXiv Paper

    2012

  25. "Many-body Green's function study of coumarins for dye-sensitized solar cells", C. Faber, I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. B, 86, 155315 (2012). Link to APS

  26. "Short-range to long-range charge-transfer excitations in the zincbacteriochlorin-bacteriochlorin complex: A Bethe-Salpeter study", I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. Lett. 109, 167801 (2012).
    Link to APS    arXiv:1204.2179

  27. "Molecular Fingerprints in the Electronic Properties of Crystalline Organic Semiconductors: From Experiment to Theory", S. Ciuchi, R.C. Hatch, H. Hochst, C. Faber, X. Blase, S. Fratini, Phys. Rev. Lett. 108, 256401 (2012).
    Link to APS

  28. "Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory" (Invited review), C. Faber, I. Duchemin, T. Deutsch, C. Attaccalite, V. Olevano, X. Blase, J. Matter. Sci. 47, 7472 (2012).
    Springer link

    2011

  29. "Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach", X. Blase, C. Attaccalite, Appl. Phys. Lett. 99, 171909 (2011). AIP link

  30. "Electron-phonon coupling in the C60 fullerene within the many-body GW approach", Carina Faber, Jonathan Laflamme Janssen, Michel Cote, E. Runge, X. Blase, Phys. Rev. B 84, 155104 (2011). APS link

  31. "First-principles GW calculations for DNA and RNA nucleobases", Carina Faber, Claudio Attaccalite, V. Olevano, E. Runge, X. Blase, Phys. Rev. B 83, 115123 (2011). Link to APS

  32. "First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications", Xavier Blase, Claudio Attaccalite, Valerio Olevano, Phys. Rev. B 83, 115103 (2011). Link to APS