Ab initio molecular dynamics for open-shell transition metals.

TLDR: In this paper, it was shown 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.

Abstract: 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.