Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions and relying in a crucial way on the recently discovered time-linear formulation of the Kadanoff-Baym equations, we present a versatile toolbox for the simulation of correlated electron-boson dynamics. A large class of methods are available, from the Ehrenfest to the dressed GD for the treatment of electron-boson interactions in combination with perturbative, i.e., Hartree-Fock and second-Born, or nonperturbative, i.e., GW and T matrices either without or with exchange effects, for the treatment of the Coulomb interaction. In all cases the numerical scaling is linear in time and the equations of motion satisfy all fundamental conservation laws.

Pavlyukh, Y., Perfetto, E., and Karlsson, D., and van Leeuwen, R., Stefanucci, G. (2022). Time-linear scaling nonequilibrium Green's function methods for real-time simulations of interacting electrons and bosons. I. Formalism. PHYSICAL REVIEW. B, 105(12) [10.1103/PhysRevB.105.125134].

Time-linear scaling nonequilibrium Green's function methods for real-time simulations of interacting electrons and bosons. I. Formalism

Perfetto E.;Stefanucci G.
2022-01-01

Abstract

Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions and relying in a crucial way on the recently discovered time-linear formulation of the Kadanoff-Baym equations, we present a versatile toolbox for the simulation of correlated electron-boson dynamics. A large class of methods are available, from the Ehrenfest to the dressed GD for the treatment of electron-boson interactions in combination with perturbative, i.e., Hartree-Fock and second-Born, or nonperturbative, i.e., GW and T matrices either without or with exchange effects, for the treatment of the Coulomb interaction. In all cases the numerical scaling is linear in time and the equations of motion satisfy all fundamental conservation laws.
2022
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - FISICA DELLA MATERIA
Settore PHYS-04/A - Fisica teorica della materia, modelli, metodi matematici e applicazioni
English
Con Impact Factor ISI
Electronic excitation & ionization; Electronic structure of atoms & molecules; Quasiparticles & collective excitations; Nonequilibrium systems; First-principles calculations; Nonequilibrium Green's function
Pavlyukh, Y., Perfetto, E., and Karlsson, D., and van Leeuwen, R., Stefanucci, G. (2022). Time-linear scaling nonequilibrium Green's function methods for real-time simulations of interacting electrons and bosons. I. Formalism. PHYSICAL REVIEW. B, 105(12) [10.1103/PhysRevB.105.125134].
Pavlyukh, Y; Perfetto, E; and Karlsson, D; and van Leeuwen, R; Stefanucci, G
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/311568
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