Car-Parrinello Molecular-Dynamics with Vanderbilt Ultrasoft Pseudopotentials

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.


Published in:
Physical Review B, 47, 16, 10142-10153
Year:
1993
ISSN:
0163-1829
Laboratories:




 Record created 2009-10-08, last modified 2018-03-17


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