Published November 12, 2019
| Submitted
Journal Article
Open
Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems
- Creators
-
White, Alec F.
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Chan, Garnet Kin-Lic
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.
Additional Information
© 2019 American Chemical Society. Received: July 26, 2019; Published: October 10, 2019. This work is supported by the US Department of Energy, Office of Science, via grant number SC0018140. Parts of the PySCF program were developed with support from the US National Science Foundation under award no. 1657286. GKC was also supported by the Simons Foundation, via the Many-Electron Collaboration, and via the Simons Investigator program.Attached Files
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Additional details
- Alternative title
- Time-dependent coupled cluster theory on the Keldysh contour for non-equilibrium systems
- Eprint ID
- 97733
- DOI
- 10.1021/acs.jctc.9b00750
- Resolver ID
- CaltechAUTHORS:20190809-153111460
- DE-SC0018140
- Department of Energy (DOE)
- OAC-1657286
- NSF
- Simons Foundation
- Created
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2019-08-09Created from EPrint's datestamp field
- Updated
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2021-11-16Created from EPrint's last_modified field