3 papers
cond-mat.mtrl-sci2026
Scalable construction of force-constant basis sets for large-scale anharmonic lattice-dynamical calculations
Atsuto Seko, Atsushi Togo
A projector-based formulation of force constants in crystalline materials provides a systematic framework for constructing force-constant bases and determining force constants from…
cond-mat.mtrl-sci2024
Projector-based efficient estimation of force constants
Atsuto Seko, Atsushi Togo
Estimating force constants for crystal structures is crucial for calculating various phonon-related properties. However, this task becomes particularly challenging when dealing wit…
cond-mat.mtrl-sci2024
On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity
Atsushi Togo, Atsuto Seko
The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjunction with the linearized phonon Boltzmann equ…