Abstract
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.
Original language | English |
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Pages (from-to) | 149-164 |
Number of pages | 16 |
Journal | Materials Science Forum |
Volume | 155-156 |
DOIs | |
Publication status | Published - May 1994 |
MoE publication type | A1 Journal article-refereed |