The paper develops and implements Keldysh coupled cluster singles and doubles for finite-temperature non-equilibrium systems and tests it on a Hubbard model and warm-dense silicon under an XUV pulse.
Time-dependent coupled cluster theory on the Keldysh contour for non-equilibrium systems
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abstract
We leverage the Keldysh formalism to extend our implementation of finite temperature coupled cluster theory [\textit{J. Chem. Theory Comput.} 2018, \textit{14}, 5690-5700] to thermal systems that have been driven out of equilibrium. The resulting Keldysh coupled cluster theory is discussed in detail. We describe the implementation of the equations necessary to perform Keldysh coupled cluster singles and doubles calculations of finite temperature dynamics, and we apply the method to some simple systems including a Hubbard model with a Peierls phase and an {\it ab initio} model of warm-dense silicon subject to an ultrafact XUV pulse.
fields
cond-mat.stat-mech 1years
2019 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
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Time-dependent coupled cluster theory on the Keldysh contour for non-equilibrium systems
The paper develops and implements Keldysh coupled cluster singles and doubles for finite-temperature non-equilibrium systems and tests it on a Hubbard model and warm-dense silicon under an XUV pulse.