| folder | description |
|---|---|
| md_tersoff | a standalone MD code (written in C++) implementing the thermal conductivity calculations in Ref. [1] |
| vim | used to highlight GPUMD related files in vim |
| nep_related | tools related to the nep executable in GPUMD |
- [1] Zheyong Fan, Luiz Felipe C Pereira, Hui-Qiong Wang, Jin-Cheng Zheng, Davide Donadio, Ari Harju, Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations, Physical Review B 92, 094301 (2015).