Atomistic simulation of Mott transition in liquid metal: Combining molecular dynamics with dynamical mean-field theory

Although extensive efforts have been devoted to understanding the effects of quenched disorder on correlated lattice models, much less is known about the Mott transition in an atomic liquid. Here 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. In particular, our QMD method can properly account for the incoherent electronic excitations in the vicinity of the Mott-Hubbard transition. We perform extensive simulations on a liquid Hubbard model, which can be viewed as a minimum model for the metal-insulator transition in the fluid alkali metal, such as liquid Cesium and Rubidium. Our work opens a new avenue for multi-scale dynamical simulations and modeling of strongly correlated electron systems.