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<i>Ab initio</i>molecular dynamics for open-shell transition metals

Georg Kresse; J. Häfner · Physical review. B, Condensed matter · 1993

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We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of the Hellmann-Feynman forces after each time step are feasible for liquid noble and transition metals. This is possible with the use of Vanderbilt-type ``ultrasoft'' pseudopotentials and efficient conjugate-gradient techniques for the determination of the electronic ground state. Results for liquid copper and vanadium are presented.

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APA 7

Kresse, G. & Häfner, J. (1993). Ab initiomolecular dynamics for open-shell transition metals. https://doi.org/10.1103/physrevb.48.13115

MLA

Kresse, Georg, and J. Häfner. "Ab initiomolecular dynamics for open-shell transition metals." 1993. https://doi.org/10.1103/physrevb.48.13115.

Chicago

Kresse, Georg and J. Häfner. 1993. "Ab initiomolecular dynamics for open-shell transition metals.". https://doi.org/10.1103/physrevb.48.13115.

Harvard

Kresse, G. and Häfner, J. 1993, Ab initiomolecular dynamics for open-shell transition metals, Physical review. B, Condensed matter, available at: https://doi.org/10.1103/physrevb.48.13115 [Accessed 8 Aug. 2026].

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Title
<i>Ab initio</i>molecular dynamics for open-shell transition metals
Author / contributors
Georg Kresse; J. Häfner
Publisher
Physical review. B, Condensed matter
Publication year
1993
Language
English

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