3 papers
physics.comp-ph2026
Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems
Yu-Jie Cen, Sandro Wieser, Georg K. H. Madsen +1
Pulgon-tools is an open-source software package providing building blocks for the analysis and modeling of quasi-one-dimensional (quasi-1D) periodic systems based on line-group the…
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…