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research article
Abinitio Molecular-Dynamics for D-Electron Systems - Liquid Copper at 1500-K
We show that an ab initio molecular-dynamics scheme based on Vanderbilt ultrasoft pseudopotentials and a plane-wave expansion for the electronic orbitals allows one to perform accurate calculations for large systems containing tightly bound d-electron states. We use a novel real-space double-grid technique to deal efficiently with the localized augmentation functions in the core region. We apply our scheme in a full molecular-dynamics simulation of liquid copper at a temperature of 1500 K and find structural and dynamical properties that are in excellent agreement with experimental data.
Type
research article
Web of Science ID
WOS:A1992JP85900040
Authors
Publication date
1992
Published in
Volume
69
Issue
13
Start page
1982
End page
1985
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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