Computational Chemistry

Liquid Argon: LAMMPS Simulation

LAMMPS molecular dynamics simulation of liquid argon demonstrating fundamental liquid-state behavior and molecular …

Scientific Computing
Velocity Autocorrelation Function showing the signature negative region characteristic of liquid dynamics and the cage effect discovered by Rahman

Rahman's 1964 Liquid Argon Simulation Replication

Replication of Rahman's 1964 molecular dynamics simulation using modern LAMMPS and Python, achieving quantitative …...

Scientific Computing
Velocity Autocorrelation Function showing the signature negative region characteristic of liquid dynamics and the cage effect discovered by Rahman

Replicating Rahman's 1964 Liquid Argon Simulation

Recreating the foundational 1964 molecular dynamics simulation with modern Python and LAMMPS, testing whether Rahman's …...

Computational Chemistry

Copper Adatom Diffusion on Cu(100): LAMMPS Simulation

LAMMPS molecular dynamics simulation of copper adatom diffusion on a Cu(100) surface, showing atomic mobility …

Computational Chemistry
Ball model representation of a crystal surface with steps, kinks, adatoms, and vacancies showing various surface features

LAMMPS Tutorial: Copper Adatom Diffusion

LAMMPS tutorial for copper surface diffusion simulation and ML training data generation. Includes setup, analysis, and …

Computational Chemistry
Ball model representation of a crystal surface with steps, kinks, adatoms, and vacancies showing various surface features

Platinum Adatom Diffusion on Pt(100) Surface

LAMMPS tutorial for platinum adatom diffusion simulation and ML training data. Learn how heavier atoms behave …

Computational Chemistry

Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation

LAMMPS molecular dynamics simulation of platinum adatom diffusion on a Pt(100) surface, showing atomic mobility …