Latest

  • March 15 : Gabriele’s work on the description of photemission spectra from the three-body Green’s function has just been published in the SciPost Physics: SciPost Phys. 12, 093 (2022)

  • February 14 : Xavier Telleria Allika from the university of San Sebastian is visiting our group for three months to collaborate with us on the description of Wigner molecules.

  • February 4 : The 2022 edition of the LTTC winter school has just finished. The main focus of the school is to teach Master and Ph.D. students how to translate quantum theory into computer code.

  • September 29 : Miguel’s work on the ab initio description of Wigner localization in two- and three-dimensional systems has just been published in the Journal of Chemical Physics: J. Chem. Phys. 155, 124114 (2021)

  • June 15 : Estefania’s work on the ground-state energy of Wigner crystals has been published in the Physical Review B: Phys. Rev. B 103, 245125 (2021)

Group

Miguel

Miguel Escobar Azor (Ph.D. student)

Gabriele

Gabriele Riva (Ph.D. student)

Emma

Emma Nogué (Master student)

Santiago

Santiago Patino Abadia (Master student)

Gregoire

Grégoire Francois (Master student)

Xabier

Xabier Telleria Allika (Visitor)

Research

TRIXS

The aim of the TRIXS project is to develop the theory and software for the ab initio predictive description, without adjustable parameters, of Resonant Inelastic X-ray Spectroscopy (RIXS).

Clifford boundary conditions

The goal of the Clifford project is to efficiently calculate properties of periodic many-body systems using Clifford boundary conditions and a renormalized distance in the Coulomb potential. Below is a short video I made for the APS March meeting explaining our approach.

Teaching

Bachelor

  • Fundamentals of Chemistry
  • Solid state chemisty
  • Chemical Bonding

Master

  • Statistical Thermodynamics
  • Density-functional theory
  • Quantum Dynamics

Ph.D.

  • Many-body perturbation theory
  • Density-functional theory

Publications

Latest publications

Photoemission spectral functions from the three-body Green’s function Gabriele Riva, Timothée Audinet, Matthieu Vladaj, Pina Romaniello and J. Arjan Berger, SciPost Phys. 12, 093 (2022)

Photoemission Spectra from the Extended Koopmans' Theorem, Revisited, Stefano Di Sabatino, Jaakko Koskelo, Julien Prodhon, J. Arjan Berger, Michel Caffarel and Pina Romaniello, Frontiers in Chemistry 9, 746735 (2021)

Wigner localization in two and three dimensions: An ab initio approach Miguel Escobar Azor, Estefania Alves, Stefano Evangelisti and J. Arjan Berger, J. Chem. Phys. 155, 124114 (2021)

The localization spread and polarizability of rings and periodic chains Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti and J. Arjan Berger, J. Chem. Phys. 155, 124114 (2021)

Accurate ground-state energies of Wigner crystals from a simple real-space approach, Estefania Alves, Gian Luigi Bendazzoli, Stefano Evangelisti and J. Arjan Berger, Phys. Rev. B 103, 245125 (2021)

Photoemission spectrum in paramagnetic FeO under pressure: Towards an ab initio description, Stefano Di Sabatino, Jaakko Koskelo, J. Arjan Berger, and Pina Romaniello, Phys. Rev. Research 3, 013172 (2021)

Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions Nicolas Tavernier, Gian Luigi Bendazzoli, Véronique Brumas, Stefano Evangelisti, and J. Arjan Berger, Theo. Chem. Accounts 140, 106 (2021)

A Diagonalization-free Optimization Algorithm for Solving Kohn-Sham Equations of Closed-Shell Molecules, Martin Mrovec and J. Arjan Berger, J. Comput. Chem., 42, 492 (2021)

Potential Energy Surfaces without Unphysical Discontinuities: The Coulomb Hole Plus Screened Exchange Approach, J. Arjan Berger , Pierre-François Loos, and Pina Romaniello, J. Chem. Theory Comput. 17, 191 (2021)

Clifford boundary conditions: a simple direct-sum evaluation of Madelung constants Nicolas Tavernier, Gian Luigi Bendazzoli, Véronique Brumas, Stefano Evangelisti, and J. Arjan Berger, J. Phys. Chem. Lett. 11, 7090 (2020)

Optical spectra of 2D monolayers from time-dependent density functional theory, Stefano Di Sabatino, J. Arjan Berger, and Pina Romaniello, Faraday Discussions 224, 467 (2020)

Accurate optical spectra from pure time-dependent density-functional theory, S. Cavo, J. A. Berger, and P. Romaniello, Phys. Rev. B 101, 115109 (2020)

Wigner localization at extremely low densities: a numerically exact ab initio study, M. Escobar Azor, L. Brooke,, S. Evangelisti, T. Leininger, P.F. Loos, N. Suaud, and J. A. Berger, SciPost Phys. Core 1, 001 (2019)

Many-Body Effective Energy Theory: photoemission at strong correlation, Stefano di Sabatino, J. Arjan Berger, and Pina Romaniello, J. Chem. Theory Comput. 15, 5080 (2019)

A simple position operator for periodic systems, E. Aragao Valença, D. Moreno, S. Battaglia, G. L. Bendazzoli, S. Evangelisti, T. Leininger, N. Suaud, and J. A. Berger, Phys. Rev. B 99 205144 (2019)

Unphysical Discontinuities in GW Methods, Mickaël Véril, Pina Romaniello, J. Arjan Berger, and Pierre-François Loos, J. Chem. Theory Comput. 14, 5220 (2018)

Distributed gaussian orbitals for the description of electrons in an external potential, L. Brooke, A. Diaz-Marquez, S. Evangelisti, T. Leininger, P.-F. Loos, N. Suaud, and J. A. Berger, J. Mol. Mod. 24, 216 (2018)

Green Functions and Self-Consistency: Insights From the Spherium Model, Pierre-François Loos, Pina Romaniello, and J. Arjan Berger J. Chem. Theory Comput. 14, 3071 (2018)

Optical properties from time-dependent current-density-functional theory: the case of the alkali metals Na, K, Rb, and Cs, Rubén Ferradás, J. Arjan Berger, and Pina Romaniello, Eur. J. Phys. B 91, 119 (2018)

Signatures of Wigner localization in one-dimensional systems, A. Diaz-Marquez, S. Battaglia, G. L. Bendazzoli, S. Evangelisti, T. Leininger, and J. A. Berger, J. Chem. Phys. 148, 124103 (2018)

Revisiting the origin of satellites in core level photoemission of transparent conducting oxides: the case of n-doped SnO2, Francesco Borgatti, J. Arjan Berger et al., Phys. Rev. B 97, 155102 (2018)

Many-body perturbation theory and non-perturbative approaches: the screened interaction as key ingredient, Walter Tarantino, Bernardo S. Mendoza, Pina Romaniello, J. Arjan Berger, and Lucia Reining, J. Phys.: Cond. Matter. 30, 135602 (2018)

Self-consistent Dyson equation and self-energy functionals: An analysis and illustration on the example of the Hubbard atom, Walter Tarantino, Pina Romaniello, J. Arjan Berger, and Lucia Reining, Phys. Rev. B 96, 045124 (2017)

Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies, Davide Sangalli, J. Arjan Berger, Claudio Attaccalite, Myrta Grüning, and Pina Romaniello Phys. Rev. B 95, 155203 (2017)

Photoemission spectra from reduced density matrices: the band gap in strongly correlated systems, Stefano Di Sabatino, J. Arjan Berger, Lucia Reining, and Pina Romaniello Phys. Rev. B 94, 155141 (2016)

Gauge-invariant Formulation of Circular Dichroism Nathaniel Raimbault, Paul L. de Boeij, Pina Romaniello, and J. Arjan Berger, J. Chem. Theory Comput. 12, 3278 (2016)

Fully parameter-free calculation of optical spectra for insulators, semiconductors and metals from a simple polarization functional J. Arjan Berger, Phys. Rev. Lett. 115, 137402 (2015)

Unphysical and Physical Solutions in Many-Body Theories: from Weak to Strong Correlation, Adrian Stan, Pina Romaniello, Santiago Rigamonti, Lucia Reining, and J. Arjan Berger, New J. Phys. 17, 093045 (2015)

Gauge-Invariant Calculation of Static and Dynamical Magnetic Properties from the Current Density, Nathaniel Raimbault, Paul L. de Boeij, Pina Romaniello, and J. Arjan Berger, Phys. Rev. Lett. 114, 066404 (2015)

Reduced Density-Matrix Functional Theory: correlation and spectroscopy, Stefano Di Sabatino, J. Arjan Berger, Lucia Reining, and Pina Romaniello, J. Chem. Phys. 143, 024108 (2015)

Funding

ANR