laser-tungsten

reproduce TTM-DPMD simulation of laser-heated tungsten nanofilm (details see the manuscript, https://doi.org/10.1038/s41524-023-01168-4)

training deep potential tungsten model

• dp/dataset contains the dataset generated by first-principle calculations
• dp/train-script contains the input script to train a DP model

How to cite

@article{zeng2023,
   author = {Zeng, Qiyu and Chen, Bo and Zhang, Shen and Kang, Dongdong and Wang, Han and Yu, Xiaoxiang and Dai, Jiayu},
   title = {Full-scale ab initio simulations of laser-driven atomistic dynamics},
   journal = {npj Comput. Mater.},
   volume = {9},
   number = {1},
   pages = {213},
   ISSN = {2057-3960},
   DOI = {10.1038/s41524-023-01168-4},
   year = {2023},
   type = {Journal Article}
}

SOURCE CODE ACCESS

To acquire the following source code, please send an email to [email protected]

TTM-DPMD simulations

• ttm-dpmd/source_code/EXTRA-FIX contains the code that modifies the fix_ttm_mod command in the LAMMPS
• ttm-dpmd/source_code/USER-DEEPMD contains the code that modifies the pair style deepmd command in the LAMMPS

after installation of modified packages, ttm-dpmd\lammps_input contains the input files to initiate the TTM-DPMD simulations

• lmps.init is the LAMMPS restart file of single-crystalline 30 nm tungsten sample equilibrated under 300 Kelvin, extra 30 nm vaccum space is set
• run.in the LAMMPS input script
• TTM_init.dat specifies the intial electron and ion temperature grid, parameter.txt specifies the relevant physical parameter relating to fix_ttm_mod command.