Car-Parinello Approach

In this section we will briefly present the basic concepts of ab initio molecular dynamics within the Born-Oppenheimer and Car-Parinello approach. It is not our intention to cover the theoretical background of the Car-Parinello MD scheme in details. Instead we would like to concentrate on the practical aspects of the simulation and only briefly comment on the physical meaning of the basic parameters that must be specified in the input for a simulation. A more detailed discussion of the theoretical basis for the CP MD can be found in an excellent review article by Marx and Hutter.2... 

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