| 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 |
Benrui Tang |
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 |
| 27_Carbon_Cu111_deposition |
Jiahui Liu |
Depositing C atoms onto a relaxed Cu(111) surface. |
| 28_thermal_transport_superionic_EMD |
Wenjiang Zhou |
Thermal transport in superionic Li3PS4 using EMD. |
| 29_thermal_transport_multicomponent_HNEMDEC |
Zhixin Liang |
HNEMDEC method for multicomponent system. |
| 30_Elastic_constants__strain_fluctuation_method |
Penghua Ying |
Elastic constants using strain-fluctuation method. |
| 31_Nanoribbon_friction |
Wenwu Jiang |
Friction simulation for h-bn nanoribbon. |
| 32_DOAS_and_AEDP |
Zihan Yan |
Density of Atomistic States (DOAS) and Atomistic Energy Distribution Plots (AEDP) |