Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
VibrationVibration () is a mechanical phenomenon whereby oscillations occur about an equilibrium point. The oscillations may be periodic, such as the motion of a pendulum, or random, such as the movement of a tire on a gravel road. Vibration can be desirable: for example, the motion of a tuning fork, the reed in a woodwind instrument or harmonica, a mobile phone, or the cone of a loudspeaker. In many cases, however, vibration is undesirable, wasting energy and creating unwanted sound.
Aitken's delta-squared processIn numerical analysis, Aitken's delta-squared process or Aitken extrapolation is a series acceleration method, used for accelerating the rate of convergence of a sequence. It is named after Alexander Aitken, who introduced this method in 1926. Its early form was known to Seki Kōwa (end of 17th century) and was found for rectification of the circle, i.e. the calculation of π. It is most useful for accelerating the convergence of a sequence that is converging linearly.
