Publications (31)
Spectroscopic signatures of nonpolarons : the case of diamond
Joao C. de Abreu, Jean Paul Nery, Matteo Giantomassi +2
Polarons are quasi-particles made from electrons interacting with vibrations in crystal lattices. They derive their name from the strong electron-vibration polar interaction in ion…
Facilities and practices for linear response Hubbard parameters U and J in Abinit
Lórien MacEnulty, Matteo Giantomassi, Bernard Amadon +2
Members of the DFT+U family of functionals are increasingly prevalent methods of addressing errors intrinsic to (semi-) local exchange-correlation functionals at minimum computatio…
High-throughput analysis of Fröhlich-type polaron models
Pedro Miguel M. C. de Melo, Joao C. de Abreu, Bogdan Guster +4
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superco…
Optimal transition states for polaron hopping transport without supercells
Vasilii Vasilchenko, Matteo Giantomassi, Samuel Poncé +1
Polaron formation localizes charge carriers and drives a crossover from band-like to hopping transport in materials. Hopping dynamics can be obtained from DFT supercell calculation…
Electrons and phonons in the ternary alloy CaAlSi} as a function of composition
Matteo Giantomassi, Lilia Boeri, Giovanni B. Bachelet
We report a detailed first-principles study of the structural, electronic and vibrational properties of the superconducting C phase of the ternary alloy CaAlSi,…
Machine Learning on Multiple Topological Materials Datasets
Yuqing He, Pierre-Paul De Breuck, Hongming Weng +2
A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Da…
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
Yannick Gillet, Stefan Kontur, Matteo Giantomassi +2
Raman spectra obtained by the inelastic scattering of light by crystalline solids contain contributions from first-order vibrational processes (e.g. the emission or absorption of o…
Understanding thermal quenching of photoluminescence from first principles
Samuel Ponce, Yongchao Jia, Matteo Giantomassi +2
Understanding the physical mechanisms behind thermal effects in phosphors is crucial for white light-emitting diodes (WLEDs) applications, as thermal quenching of their photolumine…
First-principles study of excitonic effects in Raman intensities
Yannick Gillet, Matteo Giantomassi, Xavier Gonze
The ab initio prediction of Raman intensities for bulk solids usually relies on the hypothesis that the frequency of the incident laser light is much smaller than the band gap. How…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
Generating and grading 34 Optimized Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo
Christian Tantardini, Miroslav Iliaš, Matteo Giantomassi +3
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included mater…
Systematic assessment of various universal machine-learning interatomic potentials
Haochen Yu, Matteo Giantomassi, Giuliana Materzanini +2
Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio q…
Variational first-principles approach to self-trapped polarons
Vasilii Vasilchenko, Matteo Giantomassi, Samuel Poncé +1
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into s…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap
Anna Miglio, Véronique Brousseau-Couture, Emile Godbout +6
Electronic and optical properties of materials are affected by atomic motion through the electron-phonon interaction: not only band gaps change with temperature, but even at absolu…
First-principles calculations of transport coefficients in Weyl semimetal TaAs
Guillaume E. Allemand, Matteo Giantomassi, Matthieu J. Verstraete
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional pe…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Assessing the quality of relaxation-time approximations with fully-automated computations of phonon-limited mobilities
Romain Claes, Guillaume Brunin, Matteo Giantomassi +2
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, m…
First-principle study of paraelectric and ferroelectric CsHPO including dispersion forces: stability and related vibrational, dielectric and elastic properties
Benoit Van Troeye, Michiel Jan van Setten, Matteo Giantomassi +3
Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsHPO, a ferroelectric mater…
Electron-phonon interaction in Graphite Intercalation Compounds
Lilia Boeri, Giovanni B. Bachelet, Matteo Giantomassi +1
Motivated by the recent discovery of superconductivity in Ca- and Yb-intercalated graphite (CaC and YbC) and from the ongoing debate on the nature and role of the inter…
Band widths and gaps from the Tran-Blaha functional : Comparison with many-body perturbation theory
David Waroquiers, Aurélien Lherbier, Anna Miglio +6
For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) func…
Fröhlich polaron effective mass and localization length in cubic materials: degenerate and anisotropic electronic bands
Bogdan Guster, Pedro Melo, Bradley A. A. Martin +7
Polarons, that is, charge carriers correlated with lattice deformations, are ubiquitous quasiparticles in semiconductors, and play an important role in electrical conductivity. To…
Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
Florian Brown-Altvater, Gabriel Antonius, Tonatiuh Rangel +5
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work,…
Anisotropic temperature-dependent lattice parameters and elastic constants from first principles
Samare Rostami, Matteo Giantomassi, Xavier Gonze
The Quasi-harmonic Approximation (QHA) is a widely used method for calculating the temperature dependence of lattice parameters and the thermal expansion coefficients from first pr…
Electron-Phonon Beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids
Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi +6
We include the treatment of quadrupolar fields beyond the Fröhlich interaction in the first-principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce lon…
Precision benchmarks for solids: G0W0 calculations with different basis sets
Maryam Azizi, Francisco A. Delesma, Matteo Giantomassi +10
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfun…
Validation of the GreenX library time-frequency component for efficient GW and RPA calculations
Maryam Azizi, Jan Wilhelm, Dorothea Golze +5
Electronic structure calculations based on many-body perturbation theory (e.g. GW or the random-phase approximation (RPA)) require function evaluations in the complex time and freq…
Computationally-driven, high throughput identification of CaTe and LiSb as promising candidates for high mobility -type transparent conducting materials
Viet-Anh Ha, Guodong Yu, Francesco Ricci +5
High-performance -type transparent conducting materials (TCMs) must exhibit a rare combination of properties including high mobility, transparency and -type dopability. The d…
Phonon-limited electron mobility in Si, GaAs and GaP with exact treatment of dynamical quadrupoles
Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi +6
We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpo…
Efficient On-the-Fly Interpolation Technique for Bethe-Salpeter Calculations of Optical Spectra
Yannick Gillet, Matteo Giantomassi, Xavier Gonze
The Bethe-Salpeter formalism represents the most accurate method available nowadays for computing neutral excitation energies and optical spectra of crystalline systems from first…