Ke Xu

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All published works

Action	Title	Year	Authors
+ PDF Chat	Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials	2024	Penghua Ying Wenjiang Zhou L.A. Svensson Edmond L. Berger Erik Fransson Fredrik Eriksson Ke Xu Ting Liang Jianbin Xu Bai Song
+ PDF Chat	Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials	2024	Haikuan Dong Yongbo Shi Penghua Ying Ke Xu Ting Liang Yanzhou Wang Zezhu Zeng Xin Wu Wenjiang Zhou Shiyun Xiong
+ PDF Chat	Molecular dynamics simulations of heat transport using machine-learned potentials: A mini review and tutorial on GPUMD with neuroevolution potentials	2024	Haikuan Dong Yongbo Shi Penghua Ying Ke Xu Ting Liang Yanzhou Wang Zezhu Zeng X. Wu Wenjiang Zhou Shiyun Xiong
+ PDF Chat	General-purpose machine-learned potential for 16 elemental metals and their alloys	2023	Zheyong Fan Keke Song Rui Zhao Jiahui Liu Yanzhou Wang Eric Lindgren Yong Wang Shunda Chen Ke Xu Ting Liang
+ PDF Chat	Sub-Micrometer Phonon Mean Free Paths in Metal–Organic Frameworks Revealed by Machine Learning Molecular Dynamics Simulations	2023	Penghua Ying Ting Liang Ke Xu Jin Zhang Jianbin Xu Zheng Zhong Zheyong Fan
+ PDF Chat	Accurate prediction of heat conductivity of water by a neuroevolution potential	2023	Ke Xu Yongchao Hao Ting Liang Penghua Ying Jianbin Xu Jianyang Wu Zheyong Fan
+	Mechanisms of temperature-dependent thermal transport in amorphous silica from machine-learning molecular dynamics	2023	Ting Liang Penghua Ying Ke Xu Zhenqiang Ye Chao Ling Zheyong Fan Jianbin Xu
+	General-purpose machine-learned potential for 16 elemental metals and their alloys	2023	Keke Song Rui Zhao Jiahui Liu Yanzhou Wang Eric Lindgren Yong Wang Shunda Chen Ke Xu Ting Liang Penghua Ying
+ PDF Chat	Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential	2022	Penghua Ying Ting Liang Ke Xu Jianbin Xu Zheyong Fan Tapio Ala-Nissilä Zheng Zhong
+ PDF Chat	GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations	2022	Zheyong Fan Yanzhou Wang Penghua Ying Keke Song Junjie Wang Yong Wang Zezhu Zeng Ke Xu Eric Lindgren J. Magnus Rahm
+ PDF Chat	Abnormally high thermal conductivity in fivefold twinned diamond nanowires	2022	Ting Liang Ke Xu Meng Han Yugui Yao Zhaofu Zhang X. H. Zeng Jianbin Xu Jianyang Wu
+ PDF Chat	Strengthening and Weakening by Dislocations in Monolayer MoS<sub>2</sub>	2021	Li Yang Jinjie Liu Yan‐Wen Lin Ke Xu Xue‐Zheng Cao Zhisen Zhang Jianyang Wu
+ PDF Chat	Tensile properties of structural I clathrate hydrates: Role of guest—host hydrogen bonding ability	2021	Xin Yue Qiao Shi Ke Xu Zhisen Zhang Jianyang Wu
+	Mechanical Ductile Detwinning in CH3NH3PbI3 Perovskite	2021	Li Yang Jinjie Liu Yan‐Wen Lin Ke Xu Xue‐Zheng Cao Zhisen Zhang Jianyang Wu
+ PDF Chat	Mechanical ductile detwinning in CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite	2021	Li Yang Jinjie Liu Yan‐Wen Lin Ke Xu Xue‐Zheng Cao Zhisen Zhang Jianyang Wu
+	Strengthening and Weakening by Dislocations in Monolayer MoS2	2021	Li Yang Jinjie Liu Yan‐Wen Lin Ke Xu Xue‐Zheng Cao Zhisen Zhang Jianyang Wu
+ PDF Chat	Oxygen functionalization-induced crossover in the tensile properties of the thinnest 2D Ti<sub>2</sub>C MXene	2020	Hongzhi Yu Ke Xu Zhisen Zhang Xue‐Zheng Cao Jian Weng Jianyang Wu
+	Oxygen Functionalization-induced Crossover in the Tensile Properties of thinnest 2D Ti2C MXene	2020	Hongzhi Yu Ke Xu Zhisen Zhang Jian Weng Jianyang Wu
+	Mechanical Metastructures of Triple Periodic Carbon Clathrates	2020	J.Z. Zhu Ke Xu Zhisen Zhang Jianyang Wu
+	Tensile properties of structural I clathrate hydrates:Role of guest-host hydrogen bonding ability	2020	Xin Yue Qiao Shi Ke Xu Zhisen Zhang Jianyang Wu
+ PDF Chat	Thermal transport in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> from molecular dynamics using different empirical potentials	2019	Ke Xu Alexander J. Gabourie Arsalan Hashemi Zheyong Fan Ning Wei Amir Barati Farimani Hannu‐Pekka Komsa Arkady V. Krasheninnikov Eric Pop Tapio Ala-Nissilä
+ PDF Chat	Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations	2018	Ke Xu Zheyong Fan Jicheng Zhang Ning Wei Tapio Ala-Nissilä
+	Theoretical investigation of novel electronic, optical, mechanical and thermal properties of metallic hydrogen at 495 GPa	2018	Bo Peng Ke Xu Hao Zhang Hezhu Shao Gang Ni Jing Li Liangcai Wu Hong-Liang Lü Qingyuan Jin Heyuan Zhu
+	Considerations for utilizing sodium chloride in epitaxial molybdenum disulfide	2018	Kehao Zhang Brian Bersch Fu Zhang Natalie Briggs S. Subramanian Ke Xu Mikhail Chubarov Ke Wang Jordan O. Lerach Joan M. Redwing

Common Coauthors

Coauthor	Papers Together
Jianyang Wu	12
Zheyong Fan	12
Penghua Ying	10
Zhisen Zhang	9
Ting Liang	8
Tapio Ala-Nissilä	6
Jianbin Xu	6
Zezhu Zeng	5
Haikuan Dong	5
Xue‐Zheng Cao	5
Shunda Chen	5
Yan‐Wen Lin	4
Paul Erhart	4
Li Yang	4
Jinjie Liu	4
Yanzhou Wang	4
Yue Chen	3
Keke Song	3
Jiahui Liu	3
Junjie Wang	3
Yanjing Su	3
Zheng Zhong	3
Wenjiang Zhou	3
Eric Lindgren	3
Ning Wei	2
Zhuhua Zhang	2
Zhiqiang Zhao	2
Shiyun Xiong	2
Jian Weng	2
Alexander J. Gabourie	2
Xin Yue	2
Ping Qian	2
Rui Zhao	2
Qiao Shi	2
Hongzhi Yu	2
Nan Xu	2
Shuang Lyu	2
Yongbo Shi	2
Shirong Liang	2
Jiuyang Shi	2
Jian Sun	2
Ting Liang	2
Ligang Sun	1
Jian Sun	1
Jicheng Zhang	1
Jin Zhang	1
Fredrik Eriksson	1
Ke Wang	1
Yong Wang	1
X. Wu	1

Commonly Cited References

Action	Title	Year	Authors	# of times referenced
+ PDF Chat	Efficient molecular dynamics simulations with many-body potentials on graphics processing units	2017	Zheyong Fan Wei Chen Ville Vierimaa Ari Harju	9
+ PDF Chat	Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations	2015	Zheyong Fan Luiz Felipe C. Pereira Hui‐Qiong Wang Jin‐Cheng Zheng Davide Donadio Ari Harju	8
+ PDF Chat	Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials	2019	Zheyong Fan Haikuan Dong Ari Harju Tapio Ala-Nissilä	8
+ PDF Chat	Improving the accuracy of the neuroevolution machine learning potential for multi-component systems	2021	Zheyong Fan	7
+ PDF Chat	Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport	2021	Zheyong Fan Zezhu Zeng Cunzhi Zhang Yanzhou Wang Keke Song Haikuan Dong Yue Chen Tapio Ala-Nissilä	7
+ PDF Chat	GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations	2022	Zheyong Fan Yanzhou Wang Penghua Ying Keke Song Junjie Wang Yong Wang Zezhu Zeng Ke Xu Eric Lindgren J. Magnus Rahm	6
+ PDF Chat	Projector augmented-wave method	1994	Peter E. Blöchl	5
+ PDF Chat	Thermal conductivity decomposition in two-dimensional materials: Application to graphene	2017	Zheyong Fan Luiz Felipe C. Pereira Petri Hirvonen Mikko M. Ervasti K. R. Elder Davide Donadio Tapio Ala-Nissilä Ari Harju	5
+ PDF Chat	Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations	2013	Zheyong Fan Topi Siro Ari Harju	4
+ PDF Chat	Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon	2018	Haikuan Dong Zheyong Fan Li-Bin Shi Ari Harju Tapio Ala-Nissilä	4
+ PDF Chat	Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons	2010	Albert P. Bartók M. C. Payne Risi Kondor Gábor Cśanyi	4
+ PDF Chat	Canonical sampling through velocity rescaling	2007	Giovanni Bussi Davide Donadio Michele Parrinello	3
+ PDF Chat	Spectral decomposition of thermal conductivity: Comparing velocity decomposition methods in homogeneous molecular dynamics simulations	2021	Alexander J. Gabourie Zheyong Fan Tapio Ala-Nissilä Eric Pop	3
+ PDF Chat	Unified theory of thermal transport in crystals and glasses	2019	Michele Simoncelli Nicola Marzari Francesco Mauri	3
+ PDF Chat	Direct calculation of modal contributions to thermal conductivity via Green–Kubo modal analysis	2016	Wei Lv Asegun Henry	3
+ PDF Chat	Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide	2013	Arend M. van der Zande Pinshane Y. Huang Daniel Chenet Timothy C. Berkelbach YuMeng You Gwan‐Hyoung Lee Tony F. Heinz David R. Reichman David A. Muller James Hone	3
+	First principles phonon calculations in materials science	2015	Atsushi Togo Isao Tanaka	3
+ PDF Chat	Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials	2019	A. Miguel	3
+ PDF Chat	Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers	2013	Sina Najmaei Zheng Liu Wu Zhou Xiaolong Zou Gang Shi Sidong Lei Boris I. Yakobson Juan Carlos Idrobo Pulickel M. Ajayan Jun Lou	3
+ PDF Chat	Atomically Thin<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>: A New Direct-Gap Semiconductor	2010	Kin Fai Mak Changgu Lee James Hone Jie Shan Tony F. Heinz	3
+ PDF Chat	Large-scale machine-learning molecular dynamics simulation of primary radiation damage in tungsten	2023	Jiahui Liu Jesper Byggmästar Zheyong Fan Ping Qian Yanjing Su	3
+ PDF Chat	Pressure control using stochastic cell rescaling	2020	Mattia Bernetti Giovanni Bussi	3
+ PDF Chat	Quantum-corrected thickness-dependent thermal conductivity in amorphous silicon predicted by machine learning molecular dynamics simulations	2023	Yanzhou Wang Zheyong Fan Ping Qian A. Miguel Tapio Ala-Nissilä	3
+ PDF Chat	Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations	2018	Ke Xu Zheyong Fan Jicheng Zhang Ning Wei Tapio Ala-Nissilä	3
+ PDF Chat	Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials	2014	Aidan P. Thompson Laura Swiler Christian Robert Trott Stephen M. Foiles Garritt J. Tucker	3
+ PDF Chat	Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach	2019	Leyla Isaeva Giuseppe Barbalinardo Davide Donadio Stefano Baroni	3
+ PDF Chat	Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential	2022	Penghua Ying Ting Liang Ke Xu Jianbin Xu Zheyong Fan Tapio Ala-Nissilä Zheng Zhong	3
+	Machine Learning Force Fields	2021	Oliver T. Unke Stefan Chmiela Huziel E. Sauceda Michael Gastegger Igor Poltavsky Kristof T. Schütt Alexandre Tkatchenko Klaus‐Robert Müller	2
+ PDF Chat	Ultrahigh Convergent Thermal Conductivity of Carbon Nanotubes from Comprehensive Atomistic Modeling	2021	Giuseppe Barbalinardo Zekun Chen Haikuan Dong Zheyong Fan Davide Donadio	2
+ PDF Chat	Machine-learning interatomic potentials for materials science	2021	Y. Mishin	2
+ PDF Chat	Large and Tunable Photothermoelectric Effect in Single-Layer MoS<sub>2</sub>	2013	Michele Buscema Maria Barkelid Val Zwiller Herre S. J. van der Zant Gary A. Steele Andrés Castellanos-Gómez	2
+ PDF Chat	Accurate sampling using Langevin dynamics	2007	Giovanni Bussi Michele Parrinello	2
+ PDF Chat	The MLIP package: moment tensor potentials with MPI and active learning	2020	Ivan S. Novikov Konstantin Gubaev Evgeny V. Podryabinkin Alexander V. Shapeev	2
+ PDF Chat	Transferability of neural network potentials for varying stoichiometry: Phonons and thermal conductivity of Mn<i>x</i>Ge<i>y</i> compounds	2020	Claudia Mangold Shunda Chen Giuseppe Barbalinardo Jörg Behler Pascal Pochet Konstantinos Termentzidis Yang Han Laurent Chaput David Lacroix Davide Donadio	2
+	Heat transport in liquid water from first-principles and deep neural network simulations	2021	Davide Tisi Linfeng Zhang Riccardo Bertossa Han Wang Roberto Car Stefano Baroni	2
+ PDF Chat	Strongly Constrained and Appropriately Normed Semilocal Density Functional	2015	Jianwei Sun Adrienn Ruzsinszky John P. Perdew	2
+ PDF Chat	Optimized single-layer MoS<sub>2</sub> field-effect transistors by non-covalent functionalisation	2018	Hyun-Jeong Kim Wung-Yeon Kim Maria O’Brien Niall McEvoy Chanyoung Yim Mario Marcia Frank Hauke Andreas Hirsch Gyu‐Tae Kim Georg S. Duesberg	2
+ PDF Chat	Intrinsic Magnetism of Grain Boundaries in Two-Dimensional Metal Dichalcogenides	2013	Zhuhua Zhang Xiaolong Zou Vincent H. Crespi Boris I. Yakobson	2
+ PDF Chat	Topological defects in graphene: Dislocations and grain boundaries	2010	Oleg V. Yazyev Steven G. Louie	2
+ PDF Chat	On representing chemical environments	2013	Albert P. Bartók Risi Kondor Gábor Cśanyi	2
+ PDF Chat	Elastic Softness of Hybrid Lead Halide Perovskites	2018	A. C. Ferreira A. Létoublon Serge Paofai S. Raymond C. Écolivet Benoît Rufflé Stéphane Cordier Claudine Katan Makhsud I. Saidaminov Ayan A. Zhumekenov	2
+ PDF Chat	Anisotropic in-plane thermal conductivity observed in few-layer black phosphorus	2015	Zhe Luo Jesse Maassen Yexin Deng Yuchen Du Richard P. Garrelts Mark Lundstrom Peide D. Ye Xianfan Xu	2
+ PDF Chat	Thermal conductivity modeling using machine learning potentials: application to crystalline and amorphous silicon	2019	Xin Qian Shiyu Peng Xiaobo Li Yong Wei Ronggui Yang	2
+ PDF Chat	Anisotropic Thermal Conductivity of Exfoliated Black Phosphorus	2015	Hyejin Jang Joshua D. Wood Christopher R. Ryder Mark C. Hersam David G. Cahill	2
+ PDF Chat	Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials	2016	Alexander V. Shapeev	2
+ PDF Chat	Systematic study of structural, electronic, and optical properties of atomic-scale defects in the two-dimensional transition metal dichalcogenides<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>M</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>M</mml:mi><mml:mi> </mml:mi><mml:mo>=</mml:mo><mml:mi> </mml:mi><mml:mi mathvariant="normal">Mo</mml:mi></mml:math>, W;<mml…	2015	Soumyajyoti Haldar Hakkim Vovusha Manoj Kumar Yadav Olle Eriksson Biplab Sanyal	2
+ PDF Chat	<i>Colloquium</i>: Phononic thermal properties of two-dimensional materials	2018	Xiaokun Gu Yujie Wei Xiaobo Yin Baowen Li Ronggui Yang	2
+ PDF Chat	Grain Boundary Structures and Collective Dynamics of Inversion Domains in Binary Two-Dimensional Materials	2017	Doaa Taha Simiso K. Mkhonta K. R. Elder Zhi-Feng Huang	2
+ PDF Chat	Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene	2010	Rassin Grantab Vivek B. Shenoy Rodney S. Ruoff	2
+ PDF Chat	Grains and grain boundaries in single-layer graphene atomic patchwork quilts	2011	Pinshane Y. Huang Carlos Ruiz‐Vargas Arend M. van der Zande William S. Whitney Mark Levendorf Joshua W. Kevek Shivank Garg Jonathan S. Alden Caleb Hustedt Ye Zhu	2