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  Efficient computation of the second-Born self-energy using tensor-contraction operations

Tuovinen, R., Covito, F., & Sentef, M. A. (2019). Efficient computation of the second-Born self-energy using tensor-contraction operations. The Journal of Chemical Physics, 151(17): 174110. doi:10.1063/1.5121820.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-D8E2-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-D991-2
Genre: Journal Article

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This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J.Chem. Phys. Vol. 151 Iss. 17 and may be found at https://aip.scitation.org/doi/10.1063/1.5121820.
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JCP19-AR-02913.pdf (Postprint), 2MB
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JCP19-AR-02913.pdf
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This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J.Chem. Phys. Vol. 151 Iss. 17 and may be found at https://aip.scitation.org/doi/10.1063/1.5121820.
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https://arxiv.org/abs/1905.01180 (Preprint)
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https://dx.doi.org/10.1063/1.5121820 (Publisher version)
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 Creators:
Tuovinen, R.1, Author
Covito, F.2, 3, Author              
Sentef, M. A.1, Author
Affiliations:
1Theoretical Description of Pump-Probe Spectroscopies in Solids, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_persistent22              
2International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266714              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_persistent22              

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 Abstract: In the nonequilibrium Green’s function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with the generalized Kadanoff-Baym ansatz for the Green’s function. The present day numerical time-propagation algorithms for the Green’s function are able to tackle first principles simulations of atoms and molecules, but they are limited to relatively small systems due to unfavorable scaling of self-energy diagrams with respect to the basis size. We propose an efficient computation of the self-energy diagrams by using tensor-contraction operations to transform the internal summations into functions of external low-level linear algebra libraries. We discuss the achieved computational speed-up in transient electron dynamics in selected molecular systems.

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Language(s): eng - English
 Dates: 2019-07-282019-10-142019-11-062019-11-07
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1905.01180
DOI: 10.1063/1.5121820
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Project name : R.T. and M.A.S. acknowledge funding by the DFG (Grant No. SE 2558/2-1) through the Emmy Noether program. We wish to thank Damian Hofmann, Gianluca Stefanucci, Michael Bonitz, and Angel Rubio for productive discussions.
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 151 (17) Sequence Number: 174110 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226