A1 Journal article (refereed)
Time-linear scaling nonequilibrium Green's function method for real-time simulations of interacting electrons and bosons. II : Dynamics of polarons and doublons (2022)

Pavlyukh, Y., Perfetto, E., Karlsson, D., van Leeuwen, R., & Stefanucci, G. (2022). Time-linear scaling nonequilibrium Green's function method for real-time simulations of interacting electrons and bosons. II : Dynamics of polarons and doublons. Physical Review B, 105(12), Article 125135. https://doi.org/10.1103/PhysRevB.105.125135

JYU authors or editors

Karlsson, Daniel
Van Leeuwen, Robertus

Publication details

All authors or editors: Pavlyukh, Y.; Perfetto, E.; Karlsson, Daniel; van Leeuwen, Robert; Stefanucci, G.

Journal or series: Physical Review B

ISSN: 2469-9950

eISSN: 2469-9969

Publication year: 2022

Publication date: 28/03/2022

Volume: 105

Issue number: 12

Article number: 125135

Publisher: American Physical Society (APS)

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1103/PhysRevB.105.125135

Publication open access: Not open

Publication channel open access:

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/81930

Abstract

Nonequilibrium dynamics of the open chain Holstein-Hubbard model is studied using the linear time-scaling GKBA+ODE scheme developed in Pavlyukh et al. [Phys. Rev. B 105, 125134 (2022)]. We focus on the set of parameters relevant for photovoltaic materials, i.e., a pair of electrons interacting with phonons at the crossover between the adiabatic and antiadiabatic regimes and at moderately large electron-electron interaction. By comparing with exact solutions for two corner cases, we demonstrate the accuracy of the T matrix (in the pp channel) and the second-order Fan (GD) approximations for the treatment of electronic (e−e) and electron-phonon (e-ph) correlations, respectively. The feedback of electrons on phonons is consistently included and is shown to be mandatory for the total energy conservation. When two interactions are simultaneously present, our simulations offer a glimpse into the dynamics of doublons and polarons unveiling the formation, propagation and decay of these quasiparticles, energy redistribution between them and self-trapping of electrons.

Keywords: quantum physics; electrons; phonons; simulation

Fields of science: