Authors
Kari Laasonen, Alfredo Pasquarello, Roberto Car, Changyol Lee, David Vanderbilt
Publication date
1993/4/15
Journal
Physical Review B
Volume
47
Issue
16
Pages
10142
Publisher
American Physical Society
Description
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 new scheme extends the possibility of performing first-principles molecular dynamics to systems including first-row elements and transition metals.
Total citations
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Scholar articles
K Laasonen, A Pasquarello, R Car, C Lee, D Vanderbilt - Physical Review B, 1993