Journal
PHYSICAL REVIEW B
Volume 98, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.98.115148
Keywords
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Funding
- Academy of Finland [308697]
- EC through the RISE Co-ExAN [GA644076]
- European Union project MaX Materials design at the eXascale H2020-EINFRA-2015-1 [676598]
- Nanoscience Foundries and Fine Analysis-Europe H2020-INFRAIA-2014-2015 [654360]
- Academy of Finland (AKA) [308697, 308697] Funding Source: Academy of Finland (AKA)
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Within the nonequilibrium Green's function (NEGF) formalism, the generalized Kadanoff-Baym ansatz (GKBA) has stood out as a computationally cheap method to investigate the dynamics of interacting quantum systems driven out of equilibrium. Current implementations of the NEGF-GKBA, however, suffer from a drawback: real-time simulations require noncorrelated states as initial states. Consequently, initial correlations must be built up through an adiabatic switching of the interaction before turning on any external field, a procedure that can be numerically highly expensive. In this work, we extend the NEGF-GKBA to allow for correlated states as initial states. Our scheme makes it possible to efficiently separate the calculation of the initial state from the real-time simulation, thus paving the way for enlarging the class of systems and external drivings accessible by the already successful NEGF-GKBA. We demonstrate the accuracy of the method and its improved performance in a model donor-acceptor dyad driven out of equilibrium by an external laser pulse.
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