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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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Hopjan, M., Karlsson, D., Ydman, S., Verdozzi, C., & Almbladh, C.-O. (2016). Merging Features from Green's Functions and Time Dependent Density Functional Theory : A Route to the Description of Correlated Materials out of Equilibrium?. Physical Review Letters, 116(23), Article 236402. https://doi.org/10.1103/PhysRevLett.116.236402
Published in
Physical Review Letters
Authors
Hopjan, M. |
Karlsson, Daniel |
Ydman, S. |
Verdozzi, C. |
Almbladh, C.-O.
Date
2016
Discipline
Nanoscience CenterNanoscience Center
Copyright
© 2016 American Physical Society. Published in this repository with the kind permission of the publisher.

 
We propose a description of nonequilibrium systems via a simple protocol that combines exchangecorrelation 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 Hubbardtype 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.
Publisher
American Physical Society
ISSN Search the Publication Forum
0031-9007
Keywords
perturbation techniques correlated materials exchange-correlation potential interaction strength many body perturbation theory non-equilibrium Green's function nonequilibrium system out of equilibrium time dependent density functional theory
DOI
https://doi.org/10.1103/PhysRevLett.116.236402
URI

http://urn.fi/URN:NBN:fi:jyu-201608153801

Publication in research information system

https://converis.jyu.fi/converis/portal/detail/Publication/26163892

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