CP2K Open Source Molecular Dynamics

Finite temperature molecular dynamics simulation methods that are driven by the forces obtained “on-the-fly” with an electronic structure theory such as density functional theory are so-called $ab-initio$ molecular dynamics (AIMD). With the pioneering contributions of Roberto Car and Michele Parrinello, the field of AIMD started and became a landmark of computational science. The Car-Parrinello molecular dynamics (CPMD) made AIMD possible to study realistic systems such as dynamics of the solution, phase transition and mass-transportation, etc.