Nonadiabatic Time-Dependent Spin-Density Functional Theory for strongly correlated systems

Abstract

We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are described by the correlation part of the nonadiabatic exchange-correlation (XC) kernel, which is constructed by using some exact results for the Hubbard model of strongly correlated electrons. We demonstrate that the corresponding nonadiabatic XC kernel reproduces main features of the spectrum of the Hubbard dimer and infinite-dimensional Hubbard model, some of which are impossible to obtain within the adiabatic approach. The theory may be applied for DFT study of strongly correlated electron systems in- and out-of-equilibrium, including the important case of nanostructures, for which it leads to a dramatic reduction of necessary computational power.

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Cited by in corpus (6)

• The Hubbard Dimer: A density functional case study of a many-body problem
• Towards a full ab initio theory of strong electronic correlations in nanoscale devices
• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equilibrium?
• Insights From Exact Exchange-Correlation Kernels
• Thermal stitching: Extending the reach of quantum fermion solvers