2014/09/26 by Volodymyr Turkowski, Turkowski, Volodymyr, Talat S. Rahman +1 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Magnetic and transport properties of perovskites and related materials #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.1409.7683
openalex publication_date 2014/09/26 · openalex created_date 2022/10/06 · openalex updated_date 2026/07/28
We formulate a rigorous method for calculating a nonadiabatic\n(frequency-dependent) exchange-correlation (XC) kernel required for correct\ndescription of both equilibrium and nonequilibrium properties of strongly\ncorrelated systems within Time-Dependent Density Functional Theory (TDDFT). To\ndo so we use the expression for charge susceptibility provided by Dynamical\nMean Field Theory (DMFT) for the effective multi-orbital Hubbard Model. We\ntested our formalism by applying it to the one-band Hubbard model: our\nnonadiabatic kernel leads to a significant modification of the excitation\nspectrum, shifting the peak that appears in adiabatic (simplified) solutions\nand disclosing a new one, in agreement with the DMFT solution. We also used our\nmethod to track the nonequilibrium charge-density response of a multi-orbital\nperovskite Mott insulator, YTiO3, to a perturbation by a femtosecond (fs) laser\npulse. The results were quite different from those provided by the\ncorresponding adiabatic formalism. These initial investigations indicate that\nelectron-electron correlations and nonadiabatic features can significantly\naffect the spectrum and nonequilibrium properties of strongly correlated\nsystems.\n