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Updated: Jan 6, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems
Alec F White1, Garnet Kin-Lic Chan1
1Division of Chemistry and Chemical Engineering , California Institute of Technology , Pasadena , California 91125 , Umited States.
Abstract:
We leverage the Keldysh formalism to extend our implementation of finite temperature coupled cluster theory [J. Chem. Theory Comput. 2018, 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 ab initio model of warm-dense silicon subject to an ultrafast XUV pulse.
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