Scientific article
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Ab Initio Molecular Dynamics for d-Electron Systems: Liquid Copper at 1500 K

Published inPhysical Review Letters, vol. 69, no. 13, p. 1982-1985
Publication date1992

We show than 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.

Citation (ISO format)
PASQUARELLO, Alfredo et al. <i>Ab Initio</i> Molecular Dynamics for <i>d</i>-Electron Systems: Liquid Copper at 1500 K. In: Physical Review Letters, 1992, vol. 69, n° 13, p. 1982–1985. doi: 10.1103/PhysRevLett.69.1982
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Article (Published version)
ISSN of the journal0031-9007

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