Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics
Wu, Xiguang, Zhou, Wenjiang, Dong, Haikuan, Ying, Penghua, Wang, Yanzhou, Song, Bai, Fan, Zheyong, Xiong, Shiyun
Published in The Journal of chemical physics (07.07.2024)
Published in The Journal of chemical physics (07.07.2024)
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Journal Article
Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials
Dong, Haikuan, Shi, Yongbo, Ying, Penghua, Xu, Ke, Liang, Ting, Wang, Yanzhou, Zeng, Zezhu, Wu, Xin, Zhou, Wenjiang, Xiong, Shiyun, Chen, Shunda, Fan, Zheyong
Published in Journal of applied physics (28.04.2024)
Published in Journal of applied physics (28.04.2024)
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Journal Article
Investigation of phase transition, mechanical behavior and lattice thermal conductivity of halogen perovskites using machine learning interatomic potentials
Shi, Yongbo, Chen, Yuanyuan, Dong, Haikuan, Wang, Hao, Qian, Ping
Published in Physical chemistry chemical physics : PCCP (15.11.2023)
Published in Physical chemistry chemical physics : PCCP (15.11.2023)
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Journal Article
Anisotropic and high thermal conductivity in monolayer quasi-hexagonal fullerene: A comparative study against bulk phase fullerene
Dong, Haikuan, Cao, Chenyang, Ying, Penghua, Fan, Zheyong, Qian, Ping, Su, Yanjing
Published in International journal of heat and mass transfer (01.06.2023)
Published in International journal of heat and mass transfer (01.06.2023)
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Journal Article
Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials
Fan, Zheyong, Xiao, Yang, Wang, Yanzhou, Ying, Penghua, Chen, Shunda, Dong, Haikuan
Published in Journal of physics. Condensed matter (19.06.2024)
Published in Journal of physics. Condensed matter (19.06.2024)
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Journal Article
Thermal conductivity of irregularly shaped nanoparticles from equilibrium molecular dynamics
Li, Hongfei, Zhu, Yuanxu, Chu, MengFan, Dong, Haikuan, Zhang, Guohua
Published in Journal of physics. Condensed matter (28.08.2024)
Published in Journal of physics. Condensed matter (28.08.2024)
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Journal Article
Thermal conductivity reduction in carbon nanotube by fullerene encapsulation: A molecular dynamics study
Dong, Haikuan, Fan, Zheyong, Qian, Ping, Ala-Nissila, Tapio, Su, Yanjing
Published in Carbon (New York) (01.05.2020)
Published in Carbon (New York) (01.05.2020)
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Journal Article
Atomistic insights into the mechanical anisotropy and fragility of monolayer fullerene networks using quantum mechanical calculations and machine-learning molecular dynamics simulations
Ying, Penghua, Dong, Haikuan, Liang, Ting, Fan, Zheyong, Zhong, Zheng, Zhang, Jin
Published in Extreme Mechanics Letters (01.01.2023)
Published in Extreme Mechanics Letters (01.01.2023)
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Journal Article
Million-atom heat transport simulations of polycrystalline graphene approaching first-principles accuracy enabled by neuroevolution potential on desktop GPUs
Zhou, Xiaoye, Liu, Yuqi, Tang, Benrui, Wang, Junyuan, Dong, Haikuan, Xiu, Xiaoming, Chen, Shunda, Fan, Zheyong
Year of Publication 17.10.2024
Year of Publication 17.10.2024
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Journal Article
Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials
Fan, Zheyong, Yang, Xiao, Wang, Yanzhou, Penghua Ying, Chen, Shunda, Dong, Haikuan
Published in arXiv.org (23.10.2023)
Published in arXiv.org (23.10.2023)
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Journal Article
Ultrahigh convergent thermal conductivity of carbon nanotubes from comprehensive atomistic modeling
Barbalinardo, Giuseppe, Chen, Zekun, Dong, Haikuan, Fan, Zheyong, Donadio, Davide
Published in arXiv.org (10.07.2021)
Published in arXiv.org (10.07.2021)
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Journal Article
Anisotropic and high thermal conductivity in monolayer quasi-hexagonal fullerene: A comparative study against bulk phase fullerene
Dong, Haikuan, Cao, Chenyang, Penghua Ying, Fan, Zheyong, Qian, Ping, Su, Yanjing
Published in arXiv.org (09.02.2023)
Published in arXiv.org (09.02.2023)
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Journal Article
Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials
Dong, Haikuan, Shi, Yongbo, Penghua Ying, Xu, Ke, Liang, Ting, Wang, Yanzhou, Zeng, Zezhu, Wu, Xin, Zhou, Wenjiang, Xiong, Shiyun, Chen, Shunda, Fan, Zheyong
Published in arXiv.org (24.04.2024)
Published in arXiv.org (24.04.2024)
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Journal Article
Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport
Fan, Zheyong, Zeng, Zezhu, Zhang, Cunzhi, Wang, Yanzhou, Dong, Haikuan, Chen, Yue, Ala-Nissila, Tapio
Published in arXiv.org (24.01.2022)
Published in arXiv.org (24.01.2022)
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Journal Article