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  1. Numerical Methods In Chemistry

    Linked via "Velocity Verlet algorithm"

    Time Integration Schemes
    Since the forces are updated at discrete time steps ($\Delta t$), the continuous time evolution must be discretized. The Velocity Verlet algorithm is the standard choice due to its time-reversibility and approximate energy conservation:
    $$ \mathbf{R}(t+\Delta t) = \mathbf{R}(t) + v(t)\Delta t + \frac{1}{2} a(t) (\Delta t)^2 $$
    $$ v(t+\Delta t) = v(t) + \frac{1}{2} [a(t+\Delta t) + a(t)] \Delta t $$