Nonadiabatic time-dependent spin-density functional theory for strongly correlated systems
Abbreviated Journal Title
J. Phys.-Condes. Matter
MEAN-FIELD THEORY; ELECTRONIC-STRUCTURE; HUBBARD-MODEL; Physics, Condensed Matter
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlation part of the nonadiabatic exchange-correlation (XC) kernel is constructed by using exact results for the Hubbard model of strongly correlated electrons. We demonstrate that the corresponding nonadiabatic XC kernel reproduces the main features of the spectrum of the Hubbard dimer and the 2D, 3D and infinite-dimensional Hubbard models, some of which are impossible to obtain within the adiabatic approach. The formalism may be applied for ab initio examination of strongly correlated electron systems in- and out-of-equilibrium within the TDSDFT, extending it beyond the metallic and semiconductor structures with plasmons, excitons and other excitations.
Journal of Physics-Condensed Matter
"Nonadiabatic time-dependent spin-density functional theory for strongly correlated systems" (2014). Faculty Bibliography 2010s. 6199.