290 citations
- Université de MontréalCA44 papers
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- Centre de recherches mathématiquesCA22 papers
- Université du Québec à MontréalCA16 papers
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- Centro de Investigación y de Estudios Avanzados del Instituto Politécnico NacionalMX6 papers
- University of WarsawPL5 papers
- Centre National de la Recherche ScientifiqueFR4 papers
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8 papers · 1 filter
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…
Impact of Severe Plastic Deformation on Kinetics and Thermodynamics of Hydrogen Storage in Magnesium and Its Alloys
Kaveh Edalati, Etsuo Akiba, Walter J. Botta +10
Magnesium and its alloys are the most investigated materials for solid-state hydrogen storage in the form of metal hydrides, but there are still unresolved problems with the kineti…
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…
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,…
Temperature dependence of the topological phase transition of BiTeI from first principles
Véronique Brousseau-Couture, Gabriel Antonius, Michel Côté
A topological phase transition from a trivial insulator to a topological insulator requires the bulk band gap to vanish. In the case of noncentrosymmetric materials,…
Reproducibility in Calculations for Solids
Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano +13
Ab initio many-body perturbation theory within the approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids.…