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Ab initio molecular dynamics for liquid metals

G. Kresse and J. Hafner
Phys. Rev. B 47, 558(R) – Published 1 January 1993
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Abstract

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dynamics step. This is possible using conjugate-gradient techniques for energy minimization, and predicting the wave functions for new ionic positions using subspace alignment. This approach avoids the instabilities inherent in quantum-mechanical molecular-dynamics calculations for metals based on the use of a fictitious Newtonian dynamics for the electronic degrees of freedom. This method gives perfect control of the adiabaticity and allows us to perform simulations over several picoseconds.

  • Received 9 October 1992

DOI:https://doi.org/10.1103/PhysRevB.47.558

©1993 American Physical Society

Authors & Affiliations

G. Kresse and J. Hafner

  • Institut für Theoretische Physik, Technische Universität Wien, Wiedner Haupstrasse 8-10, A-1040 Wien, Austria

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Vol. 47, Iss. 1 — 1 January 1993

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