Abstract
We present an efficient method to perform microcanonical first-principles molecular-dynamics simulations on metallic systems. The method is based on a dynamical scheme for the electronic degrees of freedom, and uses a rotationally invariant finite temperature density functional. A strategy to handle electronic state occupancies is proposed. We show that the convergence to the electronic ground state and the dynamical properties of the scheme do not depend on the electronic gap of the system studied. The scheme is demonstrated by simulations on aluminum systems.
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