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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7 November 2019
Research Article|
November 06 2019
Efficient computation of the second-Born self-energy using tensor-contraction operations
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Riku Tuovinen
;
Riku Tuovinen
a)
Max Planck Institute for the Structure and Dynamics of Matter
, Luruper Chaussee 149, 22761 Hamburg, Germany
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Fabio Covito
;
Fabio Covito
Max Planck Institute for the Structure and Dynamics of Matter
, Luruper Chaussee 149, 22761 Hamburg, Germany
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Michael A. Sentef
Michael A. Sentef
Max Planck Institute for the Structure and Dynamics of Matter
, Luruper Chaussee 149, 22761 Hamburg, Germany
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a)
Author to whom correspondence should be addressed. Present address: QTF Centre of Excellence, Turku Centre for Quantum Physics, Department of Physics and Astronomy, University of Turku, 20014 Turku, Finland. Electronic mail: riku.tuovinen@utu.fi
J. Chem. Phys. 151, 174110 (2019)
Article history
Received:
July 28 2019
Accepted:
October 14 2019
Citation
Riku Tuovinen, Fabio Covito, Michael A. Sentef; Efficient computation of the second-Born self-energy using tensor-contraction operations. J. Chem. Phys. 7 November 2019; 151 (17): 174110. https://doi.org/10.1063/1.5121820
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