Nonequilibrium time-dependent functional theory for coupled interacting fields.

Abstract

We develop a nonequilibrium time-dependent functional theory of coupled interacting fields in terms of the Liouvillian quantum field dynamics. In this theory the expectation values of the appropriate field operators are treated as the functional variables. Thus, the formalism proposed here goes beyond the existing time-dependent density-functional method, in that we now have a mixed-state multivariable dynamical theory. A large class of condensed matter problems, with the given initial condition that the system be in thermodynamic equilibrium and subjected to time-dependent external forces, can now be examined. In particular, we formulate the self-consistent coupled equations for the electron, ion, and the electromagnetic fields. The above formalism provides a firm physical and mathematical basis for time-dependent dynamical simulation procedures such as those envisaged in the Car-Parrinello approach by replacing the fictitious Lagrangian by a precise action principle. The theory involves a certain functional representing the mutual interactions and correlations among these fields. In parallel with this, we also generalize the Baym \ensuremath{\Phi}-derivable method in many-body theory to investigate the class of problems mentioned above. This involves a functional of the exact one-particle Green functions. We compare the two methods and suggest the use of the latter in the former scheme as a way of going beyond the simple mean-field schemes. We illustrate the utility of the framework by citing a variety of illustrative examples.