| 1 Classical Physics |
Python |
Demonstrating the velocity-Verlet integrator in terms of 1D harmonic oscillator |
Ke Xu |
Yes |
| 2 Simple molecular dynamics |
C++ |
A simple MD code without using neighbor list |
Zheyong Fan |
Yes |
| 3 Simulation box and neighbor list |
C++ |
A linear-scaling MD code using neighbor list |
Zheyong Fan |
Yes |
| 4 Empirical potentials |
C++ |
Implemenation and validation of the Tersoff potential |
Zheyong Fan |
Yes |
|
GPUMD |
Cross-validate the Tersoff potential between GPUMD and standalone C++ |
Zheyong Fan |
Yes |
| 5 Machine-learned potentials |
GPUMD |
Train a NEP model for silicon crystal |
Zheyong Fan |
Yes |
| 6 Thermostatting methods |
Python |
Implementating the Nose-Hoover thermostat in terms of 1D harmonic oscillator |
Shuning Pan |
Yes |
|
Python |
Implementating the Nose-Hoover chain thermostat in terms of 1D harmonic oscillator |
Shuning Pan |
Yes |
|
Python |
Implementating the Langevin thermostat in terms of 1D harmonic oscillator |
Shuning Pan |
Yes |
|
GPUMD |
Comparing the thermostats in GPUMD |
Zheyong Fan |
Yes |
| 7 Barostatting methods |
GPUMD |
Demonstrating the usage of the barostatting methods in GPUMD |
Zheyong Fan |
Yes |
|
GPUMD |
Comparing the barostats in GPUMD |
Zheyong Fan |
Yes |
| 8 Static properties |
GPUMD |
Demonstrating statistical error |
Zheyong Fan |
Yes |
|
GPUMD |
Demonstrating the study of thermal expansion using GPUMD |
Zheyong Fan |
Yes |
|
GPUMD |
Demonstrating the calculation of RDF of water in GPUMD |
Zekun Chen |
Yes |
|
Python |
Calculating RDF from saved trajectory |
Nan Xu |
Yes |
| 9 Transport properties |
GPUMD |
Calculating self diffusion coefficient of liquid silicon using GPUMD and NEP |
Zheyong Fan |
Yes |
|
GPUMD |
Calculating viscosity of liquid silicon using GPUMD and NEP |
Zheyong Fan |
Yes |
|
GPUMD |
Calculating thermal transport properties of crystalline silicon using GPUMD and NEP |
Zheyong Fan |
Yes |
|
C++ |
Standalone MD code calculating self diffusion coefficient |
Zheyong Fan |
No |
|
C++ |
Standalone MD code calculating thermal conductivity using EMD |
Zheyong Fan |
No |
|
C++ |
Standalone MD code calculating thermal conductivity using HNEMD |
Zheyong Fan |
No |
| 10 Path-integral molecular dynamics |
GPUMD |
Calculating the radial distribution function of water using GPUMD and NEP |
Zekun Chen |
Yes |
|
Python |
A full PIMD code in terms of 1D harmonic oscillator |
Nan Xu |
Yes |