Kresse, G., & Hafner, J. (1993). Ab initio molecular dynamics for 
liquid metals. Physical review B, 47(1), 558.

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.