Atom-centered density matrix propagation (ADMP): Generalizations using Bohmian mechanics

We present a generalization for the atom-centered density matrix propagation (ADMP) approach to ab initio molecular dynamics that allows for a quantum-mechanical treatment of the nuclear degrees of freedom while adiabatically time-propagating the electronic degrees of freedom. This generalization uses the Bohmian approach to quantum mechanics. The regular ADMP equations are seen to arise in the special case of the h --> 0 limit of the current formalism. Semiclassical approximations are also discussed, and rigorous error estimates are provided to define the accuracy of the current formalism.