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cond-mat.mtrl-sci2026
Molecular-dynamics-based modal analysis of heat transport in quasi-one-dimensional systems from a symmetry-adapted perspective
Yu-Jie Cen, Sandro Wieser, Georg K. H. Madsen +1
Detailed analysis of thermal conductivity results obtained from molecular dynamics (MD) trajectories conventionally relies on knowledge of the harmonic vibrational modes of the sys…
cond-mat.mtrl-sci2025
Accelerating first-principles molecular-dynamics thermal conductivity calculations for complex systems
Sandro Wieser, YuJie Cen, Georg K. H. Madsen +1
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to eq…
cond-mat.mtrl-sci2025
Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective
Yu-Jie Cen, Sandro Wieser, Georg K. H. Madsen +1
Due to their aspect ratio and wide range of thermal conductivities, nanotubes hold significant promise as heat-management nanocomponents. Their practical use is, however, often lim…