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1. Numerical Methods In Chemistry

   Linked via "Newton's classical equations of motion"

   Molecular Dynamics (MD) Simulations
   Molecular Dynamics simulates the time evolution of the system by numerically integrating Newton's classical equations of motion for the nuclei:
   $$ Mi \frac{d^2 \mathbf{R}i}{dt^2} = -\frac{\partial V}{\partial \mathbf{R}_i} $$
   The potential energy $V(\mathbf{R})$ is typically calculated via Density Functional Theory (DFT) or a classical [force field](/entries/…