Multiscale Materials Modeling Laboratory
This wiki is the working notebook of Liu Theory Lab at Westlake University. It collects the things that help in day-to-day research: tutorials, install notes, HPC tips, analysis workflows, and the small pieces of group knowledge that would otherwise disappear into chat history.
The public website tells the external story of the lab. This site is for the hands-on part: how we run calculations, reproduce results, and get new people moving without too much friction.
Research Snapshots¶
Implementing Dynamic BEC Simulations in LAMMPS
Learn how displacement-dependent Born effective charges can be fitted and embedded into LAMMPS to simulate field-driven sliding ferroelectrics with machine-learned force fields.
Persistent Embryo Method and Landau-Ginzburg-Devonshire Model for Domain Nucleation
Follow the revised persistent embryo method and LGD analysis used to identify critical nuclei and switching behavior in ferroelectric hafnia.
Calculating the Full Piezoelectric Tensor at Finite Temperature using MD
Compute the full finite-temperature piezoelectric tensor from molecular dynamics by combining strain, stress, and polarization analysis into one reproducible workflow.