Accelerating First-Principles Molecular-Dynamics Thermal Conductivity Calculations for Complex Systems.

ABSTRACT: 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 equilibrium molecular-dynamics (MD) simulations. We analyze the performance of those strategies, taking InAs nanowires as our benchmark due to the diverse structures and complex phonon spectra of these quasi-1D systems. We demonstrate how, for low-thermal-conductivity systems, cepstral analysis can reduce computational demands while still delivering accurate results that do not require discarding arbitrary parts of the data set. However, issues with this approach are revealed when treating high-thermal-conductivity systems, where the thermal conductivity is significantly underestimated. We discuss alternative metho

SUBMITTER: Wieser S 

PROVIDER: S-EPMC12805575 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature