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research article
Car-Parrinello Molecular-Dynamics with Vanderbilt Ultrasoft Pseudopotentials
1993
We show how the ultrasoft pseudopotentials which have recently been proposed by Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular-dynamics simulations. We address the differences with respect to the conventional norm-conserving schemes, identify certain problems which arise, and indicate how these problems can be overcome. This scheme extends the possibility of performing first-principles molecular dynamics to systems including first-row elements and transition metals.
Type
research article
Authors
Publication date
1993
Published in
Volume
47
Issue
16
Start page
10142
End page
10153
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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