THE NEXT ERA AB INITIO MOLECULAR DYNAMICS

The development of plane-wave pseudopotential methods for electronic structure calculations of solids (e.g., Payne et al. 1992) has also opened the door to real first-principles molecular dynamics simulations using the algorithm of Car and Parinello (1985). Here, we let the wavefimctions become part of the dynamics of the system. To do this, we introduce a fictitious kinetic energy associated with a dynamical motion of the wavefunction  

Car-Parinello MD simulations are usually done with density functional codes that use a plane-wave basis set and pseudopotentials to describe the core electrons in the atoms. The development of ultrasoft pseudopotentials allow simulations to be done on oxygen containing systems (such as aqueous solutions). 

---