Probing strongly correlated materials in non-equilibrium: basic concepts and possible future trends in first principle approaches.

Abstract

Time-resolved spectroscopy has an emerging role among modern material-characterization techniques. Two powerful theoretical formalisms for systems out of equilibrium (and thus for time-resolved spectroscopy) are Non-Equilibrium Green's Functions (NEGF) and Time-Dependent Density Functional Theory (TDDFT). In this chapter, we offer a perspective (with more emphasis on the NEGF) on their current capability to deal with the case of strongly correlated materials. To this end, the NEGF technique is briefly presented, and its use in time-resolved spectroscopy highlighted. We then show how a linear response description is recovered from NEGF real-time dynamics. This is followed by a review of a recent ab initio NEGF treatment and by a short introduction to TDDFT. With these background notions, we turn to the problem of describing strong correlation effects by NEGF and TDDFT. This is done in terms of model Hamiltonians: using simple lattice systems as benchmarks, we illustrate to what extent NEGF and TDDFT can presently describe complex materials out of equilibrium and with strong electronic correlations. Finally, an outlook is given on future trends in NEGF and TDDFT research of interest to time-resolved spectroscopy.