Cover Image

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

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Ying, Penghua, Zhou, Wenjiang, Svensson, Lucas, Berger, Esmée, Fransson, Erik, Eriksson, Fredrik, Xu, Ke, Liang, Ting, Xu, Jianbin, Song, Bai, Chen, Shunda, Erhart, Paul, Fan, Zheyong
Format:	Preprint
Published:	2024
Subjects:	Materials Science Statistical Mechanics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials
by: Dong, Haikuan, et al.
Published: (2024)

qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
by: Fan, Zheyong, et al.
Published: (2026)

NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
by: Liang, Ting, et al.
Published: (2025)

Advances in modeling complex materials: The rise of neuroevolution potentials
by: Ying, Penghua, et al.
Published: (2025)

Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering
by: Eriksson, Fredrik, et al.
Published: (2023)

GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentials
by: Ke Xu, et al.
Published: (2025)

Solute segregation in polycrystalline aluminum from hybrid Monte Carlo and molecular dynamics simulations with a unified neuroevolution potential
by: Song, Keke, et al.
Published: (2024)

Dynasor 2: From Simulation to Experiment Through Correlation Functions
by: Berger, Esmée, et al.
Published: (2025)

Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials
by: Fan, Zheyong, et al.
Published: (2023)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
by: Xu, Nan, et al.
Published: (2023)

NEP-MB-pol: A unified machine-learned framework for fast and accurate prediction of water's thermodynamic and transport properties
by: Xu, Ke, et al.
Published: (2024)

Lattice thermal conductivity of 16 elemental metals from molecular dynamics simulations with a unified neuroevolution potential
by: Cao, Shuo, et al.
Published: (2025)

Million-atom heat transport simulations of polycrystalline graphene approaching first-principles accuracy enabled by neuroevolution potential on desktop GPUs
by: Zhou, Xiaoye, et al.
Published: (2024)

Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics
by: Wu, Xiguang, et al.
Published: (2024)

A high-efficiency neuroevolution potential for tobermorite and calcium silicate hydrate systems with ab initio accuracy
by: Xu, Xiao, et al.
Published: (2025)

Phonon coherence and minimum thermal conductivity in disordered superlattice
by: Wu, Xin, et al.
Published: (2024)

NEP-CG and NEP-AACG: Efficient coarse-grained and multiscale all-atom-coarse-grained neuroevolution potentials
by: Fan, Zheyong, et al.
Published: (2026)

Anisotropic and isotropic elasticity and thermal transport in monolayer C$_{24}$ networks from machine-learning molecular dynamics
by: Li, Qing, et al.
Published: (2025)

Heat transport in superionic materials via machine-learned molecular dynamics
by: Zhou, Wenjiang, et al.
Published: (2025)

Insight into the effect of force error on the thermal conductivity from machine-learned potentials
by: Zhou, Wenjiang, et al.
Published: (2024)

PYSED: A tool for extracting kinetic-energy-weighted phonon dispersion and lifetime from molecular dynamics simulations
by: Liang, Ting, et al.
Published: (2025)

Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
by: Fransson, Erik, et al.
Published: (2024)

Dissimilar thermal transport properties in $κ$-Ga$_2$O$_3$ and $β$-Ga$_2$O$_3$ revealed by machine-learning homogeneous nonequilibrium molecular dynamics simulations
by: Wang, Xiaonan, et al.
Published: (2023)

NEPMaker: Active learning of neuroevolution machine learning potential for large cells
by: Wang, Junjie, et al.
Published: (2026)

GPUMDkit: A User-Friendly Toolkit for GPUMD and NEP
by: Yan, Zihan, et al.
Published: (2026)

Non-Markovian heat production in ultrafast phonon dynamics
by: Qiao, Fredrik Erikssonm Yulong, et al.
Published: (2026)

Optimizing thermoelectric performance of graphene antidot lattices via quantum transport and machine-learning molecular dynamics simulations
by: Xiao, Yang, et al.
Published: (2025)

Probing the ideal limit of interfacial thermal conductance in two-dimensional van der Waals heterostructures
by: Liang, Ting, et al.
Published: (2025)

Predicting neutron experiments from first principles: A workflow powered by machine learning
by: Lindgren, Eric, et al.
Published: (2025)

Accurate Modeling of Interfacial Thermal Transport in van der Waals Heterostructures via Hybrid Machine Learning and Registry-Dependent Potentials
by: Jiang, Wenwu, et al.
Published: (2025)

Diverse polymorphism in Ruddlesden-Popper chalcogenides
by: Kayastha, Prakriti, et al.
Published: (2025)

Understanding correlations in BaZrO3:Structure and dynamics on the nano-scale
by: Fransson, Erik, et al.
Published: (2023)

Revealing the kinetics of interfacial surfactant phase transitions through multiscale simulations and in-situ plasmonic sensing
by: Berger, Esmée, et al.
Published: (2026)

Thermal Stabilization of Defect Charge States and Finite-Temperature Charge Transition Levels
by: Hainer, Tobias, et al.
Published: (2025)

Interface phonon modes governing the ideal limit of thermal transport across diamond/cubic boron nitride interfaces
by: Wang, Xiaonan, et al.
Published: (2025)

Structurally Triggered Breakdown of the Phonon Gas Model in Crystalline Metal-Organic Frameworks
by: Ying, Penghua, et al.
Published: (2026)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr$_3$ and MAPbI$_3$
by: Fransson, Erik, et al.
Published: (2023)

Octahedral tilt-driven phase transitions in BaZrS$_3$ chalcogenide perovskite
by: Kayastha, Prakriti, et al.
Published: (2024)

Construction and sampling of alloy cluster expansions -- A tutorial
by: Ekborg-Tanner, Pernilla, et al.
Published: (2024)

Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations
by: Zhang, Bohan, et al.
Published: (2025)