An introduction to the Car-Parrinello (CP) method is given from the point of view of classical molecular dynamics. Here, a formulation is described which makes use of Vanderbilt's ultrasoft pseudopotentials, which yield generalized Kohn-Sham equations containing overlap operators. These pseudopotentials have recently made it possible to apply the CP method to systems containing first-row elements and transition metals. Some works of Silicon surfaces are given as an example. Other recent developments related to ab initio molecular dynamics are also discussed.
|Number of pages||16|
|Journal||Materials Science Forum|
|Publication status||Published - May 1994|
|MoE publication type||A1 Journal article-refereed|