28 citations · 46 across the 4 of their papers we have counts for
5 papers · 1 filter
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…
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…
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 Polaron Equations Applied to the Anisotropic Fröhlich Model
Vasilii Vasilchenko, Andriy Zhugayevych, Xavier Gonze
Starting from recent advances in the first-principles modeling of polarons, variational polaron equations in the strong-coupling adiabatic approximation are formulated in Bloch spa…