An alternative scheme for ab initio molecular-dynamics simulations using the density-functional expression for the total electronic energy is proposed. A constrained procedure emerges where only the total electronic density need be dynamically propagated. When energy dissipation is removed from the minimization dynamics, the method becomes equivalent to the microcanonical sampling of the functional integral representation of interacting fermions and bosons. © 1996 The American Physical Society.

• Received 15 November 1995

DOI:https://doi.org/10.1103/PhysRevB.53.10651