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research article
Ab initio molecular dynamics: application to liquid copper
An introduction to the Car-Parrinello (CP) method is given from the point of view of classical molecular dynamics. Here, a formulation is described that uses 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. A simulation of liquid copper is given as an example. Other recent developments related to ab initio molecular dynamics are also discussed. © 1993.
Type
research article
Authors
Publication date
1993
Published in
Volume
1
Issue
4
Start page
419
End page
427
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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