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.


Published in:
Physical Review Letters, 69, 13, 1982-1985
Year:
1992
ISSN:
0031-9007
Laboratories:




 Record created 2009-10-08, last modified 2018-12-03


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