6 papers
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…
In search of the electron-phonon contribution to total energy
Samuel Poncé, Xavier Gonze
The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear kinetic operator i…
Low-temperature behavior of density-functional theory for metals based on density-functional perturbation theory and Sommerfeld expansion
Xavier Gonze, Christian Tantardini, Antoine Levitt
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the l…
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…
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…
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…