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20192026
most citedMolecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials

104 citations

Showing cond-mat.mtrl-sciShow all

8 papers · 1 filter

cond-mat.mtrl-sci2026★ 1 cited

Dopant-modulated lattice softening drives drastic thermal conductivity reduction in β-FeSi2 thermoelectrics

Cuiping Zhang, Qingyong Ren, Yangfan Cui +15

Suppressing lattice thermal conductivity (K_lat) is pivotal for thermoelectric efficiency. While traditional strategies rely heavily on phonon scattering from mass- and size-mismat…

cond-mat.mtrl-sci2025★ 3 cited

Parity Anomalous Semimetal with Minimal Conductivity Induced by an In-Plane Magnetic Field

Binbin Wang, Jiayuan Hu, Bo Fu +5

The interplay between topological materials and local symmetry breaking gives rise to diverse topological quantum phenomena. A notable example is the parity anomalous semimetal (PA…

cond-mat.mtrl-sci2025★ 7 cited

Ultrahigh interfacial thermal conductance for cooling gallium oxide electronics using cubic boron arsenide

Wenjiang Zhou, Nianjie Liang, Wei Xiao +3

Gallium oxide (GaO) has attracted significant interest for its unique potential especially in power electronics. However, its low and anisotropic thermal conductivity poses…

cond-mat.mtrl-sci2024★ 29 cited

Insight into the effect of force error on the thermal conductivity from machine-learned potentials

Wenjiang Zhou, Nianjie Liang, Xiguang Wu +3

Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various ML…

cond-mat.mtrl-sci2024★ 30 cited

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials

Penghua Ying, Wenjiang Zhou, Lucas Svensson +10

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance o…

cond-mat.mtrl-sci2024★ 4 cited

Isotope engineering of carrier mobility via Fröhlich electron-phonon interaction

Wenjiang Zhou, Te-Huan Liu, Bai Song

Isotope effects on phonon properties and transport have been predicted and observed for decades. However, despite the crucial impact of electron-phonon interactions, the effect of…

cond-mat.mtrl-sci2024★ 104 cited

Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials

Haikuan Dong, Yongbo Shi, Penghua Ying +9

Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably pr…

cond-mat.mtrl-sci2024★ 41 cited

Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics

Xiguang Wu, Wenjiang Zhou, Haikuang Dong +5

Machine learned potentials (MLPs) have been widely employed in molecular dynamics (MD) simulations to study thermal transport. However, literature results indicate that MLPs genera…