Claudio Attaccalite









electron -phonon couplgin, linear optics, non-linear optics, theory, simulations


I am a theoretical physicist working in the field of condensed matter theory. My research interests are:

  • Excited states
  • Optical properties
  • Real-time and time-resolved spectroscopy
  • Non-linear optics
  • Electron-phonon coupling

I'm an Editor for SciPost

More info on my webpage:


  • Exciton-phonon coupling in boron-nitride nanostructure
  • Optical properties of photo-active Metal-Organic Frameworks
  • Non-linear optical response of ferroeletrics
  • Pump-and-probe spectroscopy
  • Exciton-defects coupling


1997–2001 B. S. Degree in Physics,  "La Sapienza" University, Rome (Italy),
thesis title: "Correlation energy and spin polarization in the 2D electron gas" supervisors: G. Bachelet and S. Moroni.

2001–2002 M. S. Degree in Condensed Matter Physics,International School for Advanced Studies (SISSA/ISAS), Trieste (Italy), title: "Properties of Gutzwiller wave-functions for multi-band models"
supervisor: M. Fabrizio.

2002–2005 PhD in Condensed Matter Physics, International School for Advanced Studies (SISSA/ISAS), Trieste (Italy), title: "RVB phase of hydrogen at high pressure: towards the first ab-initio Molecular Dynamics by Quantum Monte Carlo"
supervisor: S. Sorella.

2006-2007 PostDoc, Institute for Electronics, Microelectronics, and Nanotechnology, Lille (France).

2008-2009 PostDoc, Universidad del Pais Vasco, San Sebastian (Spain).

2010-2014 Researcher CR2, Institute Neel, CNRS, Grenoble (France).

since 2015 Researcher CR1, CINaM Aix-Marseille Université, CNRS, Marseille (France).

2017- 2019 Visiting Researcher, Tor-Vergata University, Rome (Italy)



Electrical monitoring of organic crystal phase transition using MoS2 field effect transistor

Ilan Boulet, Simon Pascal, F. Bedu, Igor Ozerov, Alain Ranguis, Thomas Leoni, Conrad Becker, Laurence Masson, Aleksandar Matkovic, Christian Teichert, Olivier Siri, Claudio Attaccalite, Jean-Roch Huntzinger, Matthieu Paillet, Ahmed-Azmi Zahab, Romain Parret

Nanoscale Advances 5:1681-1690 (2023)10.1039/d2na00817c

First-principles study of luminescence in hexagonal boron nitride single layer: exciton-phonon coupling and the role of substrate

Pierre Lechifflart, Fulvio Paleari, Davide Sangalli, Claudio Attaccalite

Physical Review Materials 7:024006 (2023)10.1103/PhysRevMaterials.7.024006

Exciton-Exciton transitions involving strongly bound Frenkel excitons: an ab initio approach

D. Sangalli, M. d'Alessandro, Claudio Attaccalite

Physical Review B 107:205203 (2023)10.1103/PhysRevB.107.205203

Pressure Dependence of Electronic, Vibrational and Optical Properties of wurtzite-Boron Nitride

Martino Silvetti, Claudio Attaccalite, Elena Cannuccia

Physical Review Materials 7:055201 (2023)10.1103/PhysRevMaterials.7.055201


Interlayer and intralayer excitons in AlN/WS$_2$ heterostructure

Claudio Attaccalite, M. S. Prete, M. Palummo, O. Pulci

Materials 15:8318 (2022)10.3390/ma15238318

Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties

Simone Brozzesi, Claudio Attaccalite, Francesco Buonocore, Giacomo Giorgi, Maurizia Palummo, Olivia Pulci

Nanomaterials 12:2118 (2022)10.3390/nano12122118

Nonlinear optical response of ferroelectric oxides: First-principles calculations within the time and frequency domains

Christof Dues, Marius J Müller, Sangam Chatterjee, Claudio Attaccalite, Simone Sanna

Physical Review Materials 6:065202 (2022)10.1103/PhysRevMaterials.6.065202

Tetraphenyl Tetrel Molecules and Molecular Crystals: From Structural Properties to Nonlinear Optics

Kevin Eberheim, Christof Dues, Claudio Attaccalite, Marius Müller, Sebastian Schwan, Doreen Mollenhauer, Sangam Chatterjee, Simone Sanna

Journal of Physical Chemistry C 126:3713-3726 (2022)10.1021/acs.jpcc.1c10107

Excitons under strain: light absorption and emission in strained hexagonal boron nitride

Pierre Lechifflart, Fulvio Paleari, Claudio Attaccalite

SciPost Physics 12:145 (2022)10.21468/SciPostPhys.12.5.145


Ellipsometry Study of Hexagonal Boron Nitride using Synchrotron Radiation: Transparency Window in the Far‐UVC

Luis Artús, Martin Feneberg, Claudio Attaccalite, James H Edgar, Jiahan Li, Rüdiger Goldhahn, Ramon Cuscó

Advanced Photonics Research 2000101 (2021)10.1002/adpr.202000101

Bethe–Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal–Organic Frameworks Using Molecular and Periodic Models

Aseem Rajan Kshirsagar, Claudio Attaccalite, Xavier Blase, Jing Li, Roberta Poloni

Journal of Physical Chemistry C 125:7401-7412 (2021)10.1021/acs.jpcc.1c00367

Strongly Bound Excitons in Metal–Organic Framework MOF-5: A Many-Body Perturbation Theory Study

Aseem Rajan Kshirsagar, Xavier Blase, Claudio Attaccalite, Roberta Poloni

Journal of Physical Chemistry Letters 12:4045-4051 (2021)10.1021/acs.jpclett.1c00543

On-surface chemistry using local high electric fields

Thomas Leoni, Tony Lelaidier, Anthony Thomas, Alain Ranguis, Olivier Siri, Claudio Attaccalite, Conrad Becker

Nanoscale Advances 3:5565-5569 (2021)10.1039/d1na00383f

Tuning the Direct and Indirect Excitonic Transitions of h -BN by Hydrostatic Pressure

Alfredo Segura, Ramon Cuscó, Claudio Attaccalite, Takashi Taniguchi, Kenji Watanabe, Luis Artús

Journal of Physical Chemistry C 125:12880-12885 (2021)10.1021/acs.jpcc.1c02082


TurboRVB: a many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

Kousuke Nakano, Claudio Attaccalite, Matteo Barborini, Luca Capriotti, Michele Casula, Emanuele Coccia, Mario Dagrada, Claudio Genovese, Ye Luo, Guglielmo Mazzola, Andrea Zen, Sandro Sorella

The Journal of Chemical Physics (2020)10.1063/5.0005037


Theory of phonon-assisted luminescence in solids: application to hexagonal boron nitride

Elena Cannuccia, B. Monserrat, Claudio Attaccalite

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 99:081109 (2019)10.1103/PhysRevB.99.081109

Influence of halogen substitution on aggregation-induced near infrared emission of borondifluoride complexes of 2′-hydroxychalcones

Anthony D’aléo, Andrés Saúl, Claudio Attaccalite, Frédéric Fages

Materials Chemistry Frontiers 3:86-92 (2019)10.1039/c8qm00478a

Many-body perturbation theory calculations using the yambo code

D. Sangalli, A. Ferretti, H. Miranda, Claudio Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, G. Prandini, P. Bonfa, M. O. Atambo, F. Affinito, M. Palummo, A. Molina-Sánchez, C. Hogan, M. Grüning, D. Varsano, A. Marini

Journal of Physics: Condensed Matter 31:325902 (2019)10.1088/1361-648X/ab15d0


Two-photon absorption in two-dimensional materials: The case of hexagonal boron nitride

Claudio Attaccalite, Myrta Grüning, Hakim Amara, Sylvain Latil, François Ducastelle

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 98:165126 (2018)10.1103/PhysRevB.98.165126

Direct and indirect excitons in boron nitride polymorphs: a story of atomic configuration and electronic correlation

Lorenzo Sponza, Hakim Amara, Claudio Attaccalite, Sylvain Latil, Thomas Galvani, Fulvio Paleari, Ludger Wirtz, François Ducastelle

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 98:125206 (2018)10.1103/PhysRevB.98.125206

Exciton interference in hexagonal boron nitride

Lorenzo Sponza, Hakim Amara, François Ducastelle, Annick Loiseau, Claudio Attaccalite

Physical Review B 97:075121 (2018)10.1103/PhysRevB.97.075121

Response to “Comment on ‘Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles’” [J. Appl. Phys. 124 , 086101 (2018)]

Dilyara Timerkaeva, Claudio Attaccalite, Gilles Brenet, Damien Caliste, Pascal Pochet

Journal of Applied Physics 124:086102 (2018)10.1063/1.5044186

Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles

Dilyara Timerkaeva, Claudio Attaccalite, Gilles Brenet, Damien Caliste, Pascal Pochet

Journal of Applied Physics 123:161421 (2018)10.1063/1.5010269


Excitonic effects in third-harmonic generation: The case of carbon nanotubes and nanoribbons

Claudio Attaccalite, E. Cannuccia, M. Grüning

Physical Review B 95:125403 (2017)10.1103/PhysRevB.95.125403

Angle-resolved electron energy loss spectroscopy in hexagonal boron nitride

Frederic Fossard, Lorenzo Sponza, Léonard Schué, Claudio Attaccalite, François Ducastelle, Julien Barjon, Annick Loiseau

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 96:115304 (2017)10.1103/PhysRevB.96.115304



Exploring approximations to the GW self-energy ionic gradients

Carina Faber, Paul Boulanger, Claudio Attaccalite, E. Cannuccia, I. Duchemin, T. Deutsch, Xavier Blase

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 91:155109 (2015)10.1103/PhysRevB.91.155109

Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent GW and the Bethe-Salpeter equation

Sabine Körbel, David Kammerlander, Rafael Sarmiento-Pérez, Claudio Attaccalite, Miguel Alexandre Lopes Marques, Silvana Botti

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 91:075134 (2015)10.1103/PhysRevB.91.075134