Ab-Initio Molecular Dynamics

In this section, working equations for AIMD is presented. For the Forces see Geometry Optimization section.

Velocity Verlet integrator

The Velocity Verlet is given is three steps. First the position is updated:

\[x\left(t+\Delta t\right)=x\left(t\right)+v\left(t\right)\Delta t+\frac{1}{2}a\left(t\right)\Delta t^{2}\]

Then the forces are calculated. At last the velocties are updated:

\[v\left(t+\Delta t\right)=v\left(t\right)+\frac{1}{2}\left[a\left(t\right)+a\left(t+\Delta t\right)\right]\Delta t\]

FUNCTION:

  • runBOMD.VelocityVerlet(inputBOMD, dt, results, set)

Input:

  • inputBOMD, inputfile object for BOMD
  • dt, integration step size
  • results, results object
  • set, settings object

Output:

  • inputBOMD, inputfile object for BOMD
  • results, results object

References:

  • None