Quantum Molecular Dynamics Simulation with Dynamical Mean Field Theory

We develop a novel scheme of adiabatic quantum molecular dynamics (QMD) in which the electron degrees of freedom are integrated out on the fly by the dynamical mean field theory (DMFT) calculation. Compared with the QMD based on the popular density functional theory, our new scheme is able to describe phenomena due to strong electron correlation such as Mott metal-insulator transition. Moreover, our DMFT-QMD also provides information on the incoherent non-qausi-particle electronic excitations, thus significantly generalizing the capability of Gutzwiller/Slave-boson based QMD recently developed by our group. We use this new MD method to study the Mott transition in an atomic liquid of hydrogen-like atoms. We observe a reentrant phase transition driven by Coulomb repulsion and obtain various nontrivial atomic and electronic properties of the system. Our work opens a new avenue for multi-scale dynamical simulations and modeling of strongly correlated electron systems.