Molecular dynamics predictor-corrector algorithm

Keywords Ab initio molecular dynamics simulations Always stable predictor-corrector algorithm Associated liquids Basis set Bom-Oppenheimer molecular dynamics simulations Car-Parrinello molecular dynamics simulations Catalysis Collective variable Discrete variable representation Dispersion Effective core potential Enhanced sampling Fictitious mass First-principles molecular dynamics simulations Free energy surface Hartree-Fock exchange Ionic liquids Linear scaling Metadynamics Nudged elastic band Numerically tabulated atom-centered orbitals Plane waves Pseudopotential Rare event Relativistic electronic structure Retention potential Self consistent field SHAKE algorithm ... 

An application of the molecular dynamics method to simulate the liquid-vapor surface of molecular fluids is described. A predictor-corrector algorithm is used to solve the equations of translational and rotational motion, where the orientations of molecules are expressed in quaternions. The method is illustrated with simulations of 216 homonuclear (N2 and Clz) diatomic molecules. Properties calculated include surface tensions and density-orientation profiles. 

There are many variants of the predictor-corrector theme of these, we will only mention the algorithm used by Rahman in the first molecular dynamics simulations with continuous potentials [Rahman 1964]. In this method, the first step is to predict new positions as follows ... 

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