63 citations · 181 across the 11 of their papers we have counts for
12 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…
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…
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…
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…
Approximations in first-principles volumetric thermal expansion determination
Samare Rostami, Xavier Gonze
In the realm of thermal expansion determination, the quasiharmonic approximation (QHA) stands as a widely embraced method for discerning minima of free energies across diverse temp…
Polarons in the Cubic Generalized Fröhlich Model: Spontaneous Symmetry Breaking
Vasilii Vasilchenko, Xavier Gonze
Within the variational polaron equation framework, the Fröhlich model for cubic systems with three-fold degenerate electronic bands is numerically solved in the strong coupling reg…
Variational Density Functional Perturbation Theory for Metals
Xavier Gonze, Samare Rostami, Christian Tantardini
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturb…
Origin of magnetism and quasiparticles properties in Cr-doped TiO
F. Da Pieve, S. Di Matteo, T. Rangel +4
Combining LSDA+ and an analysis of superexchange interactions beyond DFT, we describe the magnetic ground states in rutile and anatase Cr-doped TiO. In parallel, we correct…
Density-operator theory of orbital magnetic susceptibility in periodic insulators
X. Gonze, J. W. Zwanziger
The theoretical treatment of homogeneous static magnetic fields in periodic systems is challenging, as the corresponding vector potential breaks the translational invariance of the…
Exchange and Correlation Kernels at the Resonance Frequency -- Implications for Excitation Energies in Density-Functional Theory
X. Gonze, M. Scheffler
Specific matrix elements of exchange and correlation kernels in time-dependent density-functional theory are computed. The knowledge of these matrix elements not only constraints a…