This repo contains various tutorials and examples using the GPUMD package and related tools.
| folder | creator | description |
|---|---|---|
| 01_Carbon_examples_for_JCP_2022_paper | Penghua Ying | Some examples for Ref. [1] |
| 02_Carbon_density_of_states | Zheyong Fan | Phonon density of states of graphene |
| 03_Carbon_thermal_transport_emd | Zheyong Fan | Thermal transport in graphene from EMD |
| 04_Carbon_thermal_transport_nemd_and_hnemd | Zheyong Fan | Thermal transport in graphene from NEMD and NEMD |
| 05_Carbon_phonon_vibration_viewer | Ting Liang | Visualizing the phonon modes in a type of diamond nanowire. |
| 06_Silicon_phonon_dispersion | Zheyong Fan | Phonon dispersions of silicon. |
| 07_Silicon_thermal_expansion | Zheyong Fan | Thermal expansion of silicon based on classical MD. |
| 08_Silicon_melt | Zheyong Fan | Melting point of silicon from two-phase method. |
| 09_Silicon_diffusion | Zheyong Fan | Diffusion coefficient of liquid silicon from VAC and MSD. |
| 10_Silicon_viscosity | Zheyong Fan | Viscosity of liquid silicon from Green-Kubo. |
| 11_NEP_potential_PbTe | Zheyong Fan | Train a NEP potential model for PbTe. |
| 12_NEP_dipole_QM7B | Nan Xu | Train a NEP dipole model for QM7B database. |
| 13_NEP_polarizability_QM7B | Nan Xu | Train a NEP polarizability model for QM7B database. |
| 14_DP | Ke Xu | Examples demonstrating the use of DP models in GPUMD. |
| 15_Infrared | Nan Xu | Calculating infrared spectrum using dipole autocorrelation function. |
| 16_Deposition | Shiyun Xiong | Creation of amorphous Si structures through atom deposition. |
| 17_Wavepacket | Xin Wu | Phonon wavepacket simulation. |
| 18_FCP_check_force | Zheyong Fan | Demonstration of the usage of the force constant potential (FCP) |
| 19_Solid_Liquid_Coexistence_method | Rui Zhao | Solid-liquid coexistence method for melting point calculation |
| 20_Impact | Rui Zhao | Impact simulation |
| 21_Fatigue | Rui Zhao | Fatigue simulation |
| 22_Gas_Solid | Shuo Zhang | Gas-Solid simulation |
| 23_Surface_Reconstruction | Cheng Qian | Pt surface reconstruction simulation |
| 24_Ionic_Conductivity | Zihan Yan | Ionic conductivity of cubic Li7La3Zr2O12 |
| 25_lattice_dynamics_kappa | Zezhu Zeng | Lattice dynamics for PbTe |
| 26_fine_tune_NEP89 | Ting Liang | Fine-tuned NEP89 model for calculating the thermal conductivity of MoS2 |
