Jorge G. Butler-Blacker

Numerical Error Propagation in Contemporary Molecular Dynamics Simulations of Lithium Battery Components

Molecular dynamics (MD) simulations rely on accurate numerical integration of the equations of motion, where the choice of the timestep (Δt) critically affects stability and precision. Rather than aiming to recover an exact atomic trajectory, second-order integrators, such as those implemented in LAMMPS with the Nosé–H...