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research article

Car-Parrinello Molecular-Dynamics with Vanderbilt Ultrasoft Pseudopotentials

Laasonen, K.
•
Pasquarello, Alfredo  orcid-logo
•
Car, R.
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1993
Physical Review B

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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PhysRevB.47.10142.pdf

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Main Document

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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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5d9a21d932e4344434ac03c4b7442314

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