Merging Features from Green's Functions and Time Dependent Density Functional Theory : A Route to the Description of Correlated Materials out of Equilibrium?
Abstract
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.
Main Authors
Format
Articles
Research article
Published
2016
Series
Subjects
Publication in research information system
Publisher
American Physical Society
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-201608153801Use this for linking
Review status
Peer reviewed
ISSN
0031-9007
DOI
https://doi.org/10.1103/PhysRevLett.116.236402
Language
English
Published in
Physical Review Letters
Citation
- 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
License
Copyright© 2016 American Physical Society. Published in this repository with the kind permission of the publisher.