Ab initio molecular dynamics

K. Laasonen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review


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 languageEnglish
Pages (from-to)149-164
Number of pages16
JournalMaterials Science Forum
Publication statusPublished - May 1994
MoE publication typeA1 Journal article-refereed


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