List of publications based on BSE/GW calculations performed with Fiesta and beDeft.
Publications associated with the newest beDeft package are indicated with a 🟢


    Preprint


    2024

  1. "Electronic Polarization Effects in Core-Level Spectroscopy", Iskander Mukatayev, Gabriele D'Avino, Benoit Sklenard, Valerio Olevano, Jing Li, Link to paper     Link to preprint

  2. 🟢 "Static versus dynamically polarizable environments within the many-body GW formalism", D. Amblard, X. Blase, I. Duchemin, J. Chem. Phys. 2024, 160 (15), pp.154104. Link to paper     Link to preprint

  3. "Disentangling the multiorbital contributions of excitons by photoemission exciton tomography", Wiebke Bennecke et al., Nature Communications, 2024, 15 (1), pp.1804. Link to paper (Open access)

  4. 🟢 "Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels", I. Knysh, D. Raimbault, I. Duchemin, X. Blase, D. Jacquemin, J. Chem. Phys. 160, 144115 (2024) Link to paper     Link to preprint

  5. "Molecularly induced order promotes charge separation through delocalized charge-transfer states at donor-acceptor heterojunctions", Xiangkun Jia, Lorenzo Soprani, Giacomo Londi et al., Mater. Horiz., 2024, 11, 173-183. Link to paper

    2023

  6. 🟢 "Many-body GW calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach", David Amblard, Xavier Blase, Ivan Duchemin, J. Chem. Phys. 159, 164107 (2023). Link to paper     Link to preprint

  7. "XPS Core-Level Chemical Shift by Ab Initio Many-Body Theory", Iskander Mukatayev, Florient Moevus, Benoit Sklenard, Valerio Olevano, and Jing Li, J. Phys. Chem. A 2023, 127, 7, 1642-1648. Link to paper

  8. 🟢 "Lagrangian Z-vector approach to Bethe-Salpeter analytic gradients: Assessing approximations", Jose D. J. Villalobos-Castro, Iryna Knysh, Denis Jacquemin, Ivan Duchemin, Xavier Blase, J. Chem. Phys. 159, 024116 (2023). Link to paper     Link to preprint

  9. "Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors ?", Otello Maria Roscioni, Matteo Ricci, Claudio Zannoni, and Gabriele D'Avino, J. Phys. Chem. C 127, 9225 (2023). Link to paper

  10. "Assessing the Role of the Kohn-Sham Density in the Calculation of the Low-Lying Bethe-Salpeter Excitation Energies", Aseem Rajan Kshirsagar and Roberta Poloni, J. Phys. Chem. A 127, 11, 2618-2627 (2023). Link to paper

  11. 🟢 "Exploring Bethe-Salpeter Excited-State Dipoles: The Challenging Case of Increasingly Long Push-Pull Oligomers", Iryna Knysh, Jose D. J. Villalobos-Castro, Ivan Duchemin, Xavier Blase*, and Denis Jacquemin*, J. Phys. Chem. Lett. 14, 3727 (2023). Link to paper

  12. 🟢 "Excited state potential energy surfaces of N-phenylpyrrole upon twisting: reference values and comparison between BSE/GW and TD-DFT", Iryna Knysh, Kerlvine Letellier, Ivan Duchemin, Xavier Blase, and Denis Jacquemin, Chem. Phys. Phys. Chem. 25, 8376 (2023) [PCCP 2023 Hot paper]. Link to paper

    2022

  13. 🟢 "Universal polarization energies for defects in monolayer, surface, and bulk hexagonal boron nitride: A finite-size fragments GW approach", D. Amblard, G. D'Avino, I.Duchemin, and X. Blase, Phys. Rev. Materials 6, 064008 (2022). Link to paper     Link to preprint

  14. 🟢 "Modeling of excited state potential energy surfaces with the Bethe-Salpeter equation formalism: The 4-(dimethylamino)benzonitrile twist", Iryna Knysh, Ivan Duchemin, Xavier Blase, and Denis Jacquemin, J. Chem. Phys. 157, 194102 (2023). Link to paper

  15. "Bethe-Salpeter equation insights into the photo-absorption function and exciton structure of chlorophyll a and b in light-harvesting complex II", Jing Li and Valerio Olevano, Journal of Photochemistry and Photobiology B: Biology, 232 , 112475 (2022). Link to paper

  16. "Electron removal energies in noble-gas atoms up to 100 keV: Ab initio GW versus x-ray photoelectron spectroscopy", Iskander Mukatayev, Benoit Sklenard, Valerio Olevano, and Jing Li, Phys. Rev. B 106, L081125 (2022). Link to paper

  17. "Doping of semicrystalline conjugated polymers: dopants within alkyl chains do it better", M. Comin, V. Lemaur, A. Giunchi, D. Beljonne, X. Blase, and G. D'Avino, J. Mater. Chem. C 10 , 13815 (2022). Link to paper (Open)

    2021

  18. "Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: a many-body finite-size cluster approach", M. Winter, M.H.E. Bousquet, D. Jacquemin, I. Duchemin, X. Blase, Phys. Rev. Materials 5, 095201 (2021). Link to paper     Link to preprint

  19. "Reference Energies for Intramolecular Charge-Transfer Excitations", Pierre-Francois Loos, Massimiliano Comin, Xavier Blase, Denis Jacquemin, J. Chem. Theory Comput. 2021, 17, 6, 3666-3686. Link to paper     Link to preprint

  20. "Strongly Bound Excitons in Metal-Organic Framework MOF-5: A Many-Body Perturbation Theory Study", Aseem Rajan Kshirsagar, Xavier Blase, Claudio Attaccalite, and Roberta Poloni, J. Phys. Chem. Lett. 2021, 12, 16, 4045-4051. Link to paper     Link to ChemRxiv preprint

  21. "Bethe-Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal-Organic Frameworks using Molecular and Periodic Models", AR Kshirsagar, C Attaccalite, X Blase, J Li, R Poloni, J. Phys. Chem. C 2021, 125, 13, 7401-7412. Link to paper     Link to ChemRxiv preprint

  22. 🟢 "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", Ivan Duchemin and Xavier Blase, J. Chem. Theory Comput. 2021, 17, 4, 2383-2393. Link to paper     Link to arXiv preprint

    2020

  23. 🟢 "Robust analytic continuation approach to many-body GW calculations", Ivan Duchemin, Xavier Blase, J. Chem. Theory Comput. 16, 1742 (2020). Link to paper     Link to arXiv preprint

  24. "Orientation Dependent Molecular Electrostatics Drives Efficient Charge Generation in Homojunction Organic Solar Cells", Y. Dong, V. Nikolis, F. Talnack, Y-C. Chin, J. Benduhn, G. Londi, J. Kublitski, X. Zheng, S. Mannsfeld, D. Spoltore, L. Muccioli, J. Li, X. Blase, D. Beljonne, J-S. Kim, A. Bakulin, G. D'Avino, J. Durrant, K. Vandewal, Nature Communications 11, 4617 (2020). Link to paper

  25. "Optical properties of graphene quantum dots: the role of chiral symmetry", Denis Basko, Ivan Duchemin, Xavier Blase, 2D Materials, 7, 025041 (2020). Link to paper     Link to arXiv preprint

  26. "Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation", by Jing Li, Ivan Duchemin, Xavier Blase, Valerio Olevano, SciPost Phys. 8, 020 (2020). Link to paper (Open Access)

    2019

  27. 🟢 "Separable Resolution-of-the-Identity with All-Electron Gaussian Bases: Application to Cubic-scaling RPA", Ivan Duchemin, Xavier Blase, J. Chem. Phys. 150, 174120 (2019). Link to paper     Link to arXiv preprint

  28. "Host dependence of the electron affinity of molecular dopants", Jing Li, Ivan Duchemin, Otello Maria Roscioni, Pascal Friederich, Marie Anderson, Enrico Da Como, Gabriele Kociok-Köhn, Wolfgang Wenzel, Claudio Zannoni, David Beljonne, Xavier Blase, and Gabriele D'Avino, Materials Horizons 2019, 6, 107-114. Link to pdf (Open Access)

    2018

  29. "The Bethe-Salpeter Formalism with Polarisable Continuum Embedding: Reconciling Linear-Response and State-Specific Features", Ivan Duchemin, Ciro Achille Guido, Denis Jacquemin and Xavier Blase, Chem. Sci., 9, 4430 (2018). DOI: 10.1039/C8SC00529J. Link to pdf (Open Access)

  30. "Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory", Jing Li, Gabriele D'Avino, Ivan Duchemin, David Beljonne, Xavier Blase, Phys. Rev. B 97, 035108 (2018). Link to arXiv     Link to paper (Open Access)

    2017

  31. "Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study", Nicolas Dardenne , Roberto Cardia, Jing Li, Giuliano Malloci, Giancarlo Cappellini, Xavier Blase, Jean-Christophe Charlier, and Gian-Marco Rignanese, J. Phys. Chem. C, 2017, 121 (44), pp 24480-24488. Link to paper

  32. "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, 025602 (2017). [Editor's choice] Link to paper (open access)

  33. "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

  34. "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

  35. "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

  36. "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

  37. "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

  38. "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

  39. "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

  40. "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

  41. "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

  42. "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

  43. "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

  44. "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

  45. "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

  46. "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

  47. "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

  48. "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

  49. "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

  50. "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

  51. "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

  52. "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

  53. " 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

  54. "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

  55. "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 Paper

    2012

  56. "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

  57. "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

  58. "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

  59. "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

  60. "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

  61. "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

  62. "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

  63. "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