6533b7d7fe1ef96bd1268ffd
RESEARCH PRODUCT
Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equilibrium?
Carl-olof AlmbladhClaudio VerdozziS. YdmanMiroslav HopjanDaniel Karlssonsubject
out of equilibriumexchange-correlation potentialmany body perturbation theoryGeneral Physics and AstronomyPerturbation (astronomy)Non-equilibrium thermodynamicsFOS: Physical sciences02 engineering and technologyResidual01 natural sciencesnon-equilibrium Green's functionCondensed Matter - Strongly Correlated Electronstime dependent density functional theory0103 physical sciencesMesoscale and Nanoscale Physics (cond-mat.mes-hall)Statistical physicsnonequilibrium system010306 general physicsAdiabatic processcorrelated materialsPhysicsCondensed Matter - Materials Scienceta114Strongly Correlated Electrons (cond-mat.str-el)Condensed Matter - Mesoscale and Nanoscale PhysicsMaterials Science (cond-mat.mtrl-sci)Time-dependent density functional theory021001 nanoscience & nanotechnologyinteraction strengthperturbation techniquesFunction approximationDensity functional theory0210 nano-technologyCurse of dimensionalitydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-01-01 |