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Some examples of GPUMD

One can get the introduction of GPUMD on https://github.com/brucefan1983/GPUMD/blob/master/README.md.

Here are published papers, that use GPUMD. The developer of GPUMD: Bruce Fan is also a co-author. All the data and code for the articles will be published here. One can learn how to use GPUMD to do a job and even publish articles. At present, only relevant research work on the thermal transport of black phosphorus and molybdenum disulfide is disclosed. In the future, more and more people will come here to use GPUMD to disclose their work.

Let us cheer for the wonderful tomorrow of GPUMD!

Introduce

Directory structure of this project:

How to use it

  • Read README.md.
  • Learn how to compile GPUMD.
  • Do some testing on your work.
  • Start your work.
  • Publish your work.

Authors:

  • Xu Ke
  • kickhsu(at)gmail.com
  • twtdq(at)126.com

If you are willing to work together (without pay, for free), please contact the author in time.

Feedbacks:

You can e-mail the author (Xu Ke) if you find errors in a program or data, or have any suggestions/questions about the program or data.

Thank you!

References

  • [1] K. Xu, Z. Fan, J. Zhang, N. Wei, T. Ala-Nissila, Thermal transport properties of single-layer black phosphorous from extensive molecular dynamics simulations, Modelling Simul. Mater. Sci. Eng. 26, 085001 (2018). DOI: 10.1088/1361-651X/aae180
  • [2] K. Xu, A. J. Gabourie, A. Hashemi, Z. Fan, N. Wei, A. B. Farimani, H. Komsa, A. V. Krasheninnikov, E. Pop, T. Ala-Nissila, Thermal transport in MoS2 from molecular dynamics using different empirical potentials, Phys. Rev. B 99, 054303 (2019). DOI: 10.1103/PhysRevB.99.054303