no code implementations • 11 Mar 2021 • Natalya S. Fedorova, Andrea Cepellotti, Boris Kozinsky
The Seebeck coefficient and electrical conductivity are two critical quantities to optimize simultaneously in designing thermoelectric materials, and they are determined by the dynamics of carrier scattering.
Materials Science
3 code implementations • 26 Aug 2020 • Yu Xie, Jonathan Vandermause, Lixin Sun, Andrea Cepellotti, Boris Kozinsky
We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features.