2019
DOI: 10.1063/1.5121820
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Efficient computation of the second-Born self-energy using tensor-contraction operations

Abstract: In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with the Generalized Kadanoff-Baym Ansatz for the Green's function. The present day numerical time-propagation algorithms for the Green's function are able to tackle first principles simulations of atoms and molecules, but they are limited to relatively small systems due to unfavou… Show more

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Cited by 12 publications
(9 citation statements)
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“…The computational effort for the resolution of the out-of-equilibrium simulations is not to be underestimated. Due to the relatively large spin⊗particle-hole basis of the system studied here, the efficient construction of the many-body self-energies is important [73]. While the time-propagation via the GKBA approach considered here scales as the number of time steps squared (compared to the cubic scaling of the full Kadanoff-Baym equations), it may still render longer time evolutions fairly inaccessible.…”
Section: Discussionmentioning
confidence: 99%
“…The computational effort for the resolution of the out-of-equilibrium simulations is not to be underestimated. Due to the relatively large spin⊗particle-hole basis of the system studied here, the efficient construction of the many-body self-energies is important [73]. While the time-propagation via the GKBA approach considered here scales as the number of time steps squared (compared to the cubic scaling of the full Kadanoff-Baym equations), it may still render longer time evolutions fairly inaccessible.…”
Section: Discussionmentioning
confidence: 99%
“…For this purpose, we employ the second Born approximation, describing the non-equilibrium dynamics within the Keldysh formalism. This approach is non-perturbative in the strength of the electric field and properly describes electron-electron scattering, as well as the associated electron thermalization [50][51][52][53] .…”
Section: A Model and Methodsmentioning
confidence: 99%
“…For efficient computation, we additionally use a recurrence relation for constructing Eq. (14) due to its group property [32,53], and we employ optimized matrix (tensor) operations for the construction of the 2B self-energy [92]. From now on, we refer to this approach as 2B@GKBA.…”
Section: B Time Propagation Of the Nonequilibrium Green's Functionsmentioning
confidence: 99%