Accelerating first-principles molecular-dynamics thermal conductivity calculations for complex systemsJan 1, 2025·S Wieser,Yujie Cen,GKH Madsen,J Carrete· 0 min readType2PublicationJournal of Chemical Theory and ComputationpublicationsLast updated on Jan 1, 2025Thermal Transport Molecular Dynamics DFT Computational Methods AuthorsS WieserAuthorsYujie CenAuthorsGKH MadsenAuthorsJ Carrete← Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective Jan 1, 2026Accelerating Green-Kubo heat transport simulations for quasi-1D systems using highly accurate machine-learned force fields Jan 1, 2025 →