DFT vs Molecular Dynamics: Which Should You Use?
One gives you electrons at zero kelvin, the other atoms in motion at temperature. A decision guide with the length scales, time scales and honest limits of each.
Tag: molecular dynamics
Your First LAMMPS Simulation, Step by Step
Install LAMMPS, run a real melt simulation, and understand every line of the input script. A first molecular dynamics run you can finish in twenty minutes.
What Is a Machine-Learned Interatomic Potential?
An MLIP gives you near-DFT accuracy at close to classical-MD speed. Here is how these potentials work, where the speed comes from, and how they fail.