Papers › Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
Florian Knoop, Matthias Scheffler, Christian Carbogno
The archive published only this paper's code-link row. Authors, date and abstract are from arXiv's metadata (CC0), read from the Kaggle arXiv metadata snapshot of 2026-09-12 where its title matched the archive's; the title is the archive's.
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical application and evaluation with an emphasis on noise reduction and finite-size corrections in semiconductors and insulators. To account for such corrections, we propose strategies in which all necessary numerical parameters are chosen based on the dynamical properties displayed during molecular dynamics simulations in order to minimize manual intervention. This paves the way for applying the aiGK method in semi-automated and high-throughput frameworks. The proposed strategies are presented and demonstrated for computing the lattice thermal conductivity at room temperature in the mildly anharmonic periclase MgO, and for the strongly anharmonic marshite CuI.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections