Merging Features from Green’s Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equilibrium?

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Abstract

We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work. © 2016 American Physical Society.

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External organisations
  • University of Jyväskylä
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Condensed Matter Physics
Translated title of the contributionMerging Features from Green’s Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equilibrium?: -
Original languageEnglish
Article number236402
Number of pages5
JournalPhysical Review Letters
Volume116
Issue number23
Publication statusPublished - 2016 Jun 9
Publication categoryResearch
Peer-reviewedYes