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Electronic transport in molecular junctions: The generalized Kadanoff-Baym ansatz with initial contact and correlations.

The Journal of chemical physicsยท2021
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Related Experiment Video

Updated: Jan 4, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs
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Efficient computation of the second-Born self-energy using tensor-contraction operations.

Riku Tuovinen1, Fabio Covito1, Michael A Sentef1

  • 1Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.

The Journal of Chemical Physics
|November 10, 2019
PubMed
Summary

This study introduces an efficient method for calculating correlation self-energy in nonequilibrium Green's function calculations. This approach significantly speeds up computational scaling for simulating electron dynamics in molecular systems.

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Area of Science:

  • Computational physics
  • Quantum chemistry
  • Materials science

Background:

  • The nonequilibrium Green's function (NEGF) approach is crucial for simulating quantum dynamics.
  • Current NEGF methods face computational scaling limitations, especially for large systems.
  • The second-Born approximation for correlation self-energy offers computational advantages.

Purpose of the Study:

  • To develop an efficient computational method for the correlation self-energy within the NEGF framework.
  • To overcome the unfavorable scaling of self-energy calculations with basis size.
  • To enable first-principles simulations of larger and more complex molecular systems.

Main Methods:

  • Utilizing the generalized Kadanoff-Baym ansatz for the Green's function.
  • Implementing tensor-contraction operations for efficient self-energy computation.
  • Leveraging external low-level linear algebra libraries for optimized summations.

Main Results:

  • Demonstrated significant computational speed-up in calculating self-energy diagrams.
  • Enabled efficient simulations of transient electron dynamics.
  • The proposed method overcomes previous scaling limitations.

Conclusions:

  • The developed method offers a pathway to more efficient and scalable NEGF simulations.
  • This advancement is critical for accurate first-principles studies of electron dynamics in molecules.
  • The approach promises broader applicability in quantum dynamics simulations.