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.
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Name
PhysRevB.47.10142.pdf
Type
Main Document
Version
Submitted version (Preprint)
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restricted
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N/A
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574.67 KB
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Adobe PDF
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