Photoinduced dynamics of organic molecules using nonequilibrium Green's functions with second-Born, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mi>T</mml:mi></mml:math> -matrix, and three-particle correlations

نویسندگان

چکیده

The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having weakly ground state. We here provide unifying framework and numerically efficient matrix formulation state-of-the-art non-equilibrium Green's function (NEGF) methods second-Born as well $GW$ $T$-matrix without {\em with} exchange diagrams. Numerical simulations are presented paradigmatic, exactly solvable system shortcomings established NEGF highlighted. then develop scheme based on Faddeev treatment three-particle correlations; exceptional improvement over explained demonstrated. scales linearly with maximum propagation time, thereby opening prospects femtosecond large molecules.

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ژورنال

عنوان ژورنال: Physical review

سال: 2021

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.104.035124