Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations Z Fan, LFC Pereira, HQ Wang, JC Zheng, D Donadio, A Harju
Physical Review B 92 (9), 094301, 2015
308 2015 Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport Z Fan, Z Zeng, C Zhang, Y Wang, K Song, H Dong, Y Chen, T Ala-Nissila
Physical Review B 104 (10), 104309, 2021
207 2021 Efficient molecular dynamics simulations with many-body potentials on graphics processing units Z Fan, W Chen, V Vierimaa, A Harju
Computer Physics Communications 218, 10-16, 2017
196 2017 Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids Z Li, S Xiong, C Sievers, Y Hu, Z Fan, N Wei, H Bao, S Chen, D Donadio, ...
The Journal of chemical physics 151 (23), 2019
185 2019 Thermal conductivity decomposition in two-dimensional materials: Application to graphene Z Fan, LFC Pereira, P Hirvonen, MM Ervasti, KR Elder, D Donadio, ...
Physical Review B 95 (14), 144309, 2017
167 2017 Graphene-nanotube 3D networks: intriguing thermal and mechanical properties L Xu, N Wei, Y Zheng, Z Fan, HQ Wang, JC Zheng
Journal of Materials Chemistry 22 (4), 1435-1444, 2012
151 2012 GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Z Fan, Y Wang, P Ying, K Song, J Wang, Y Wang, Z Zeng, K Xu, ...
J. Chem. Phys. 157, 114801, 2022
143 2022 Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials Z Fan, H Dong, A Harju, T Ala-Nissila
Physical Review B 99 (6), 064308, 2019
131 2019 The mechanical properties of three types of carbon allotropes J Zhao, N Wei, Z Fan, JW Jiang, T Rabczuk
Nanotechnology 24 (9), 095702, 2013
109 2013 Linear scaling quantum transport methodologies Z Fan, JH Garcia, AW Cummings, JE Barrios-Vargas, M Panhans, A Harju, ...
Physics Reports 903, 1-69, 2020
107 2020 Revisiting phonon-phonon scattering in single-layer graphene X Gu, Z Fan, H Bao, CY Zhao
Physical Review B 100 (6), 064306, 2019
106 2019 Mechanical properties of grafold: a demonstration of strengthened graphene Y Zheng, N Wei, Z Fan, L Xu, Z Huang
Nanotechnology 22 (40), 405701, 2011
104 2011 N-graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchability B Mortazavi, M Makaremi, M Shahrokhi, Z Fan, T Rabczuk
Carbon 137, 57-67, 2018
101 2018 Amorphized graphene: a stiff material with low thermal conductivity B Mortazavi, Z Fan, LFC Pereira, A Harju, T Rabczuk
Carbon 103, 318-326, 2016
100 2016 Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon H Dong, Z Fan, L Shi, A Harju, T Ala-Nissila
Physical Review B 97 (9), 094305, 2018
88 2018 Improving the accuracy of the neuroevolution machine learning potential for multi-component systems Z Fan
J. Phys.: Condens. Matter 34, 125902, 2022
79 2022 Thermal transport in K Xu, AJ Gabourie, A Hashemi, Z Fan, N Wei, AB Farimani, HP Komsa, ...
Physical Review B 99 (5), 054303, 2019
76 2019 Unification of nonequilibrium molecular dynamics and the mode-resolved phonon Boltzmann equation for thermal transport simulations Y Hu, T Feng, X Gu, Z Fan, X Wang, M Lundstrom, SS Shrestha, H Bao
Physical Review B 101 (15), 155308, 2020
72 2020 Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models P Hirvonen, MM Ervasti, Z Fan, M Jalalvand, M Seymour, S Allaei, ...
Physical Review B 94 (3), 035414, 2016
69 2016 Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations Z Fan, T Siro, A Harju
Computer Physics Communications 184 (5), 1414-1425, 2013
63 2013 
Ari HarjuVarian Medical Systems FinlandEmail verificata su varian.com