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Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation

Author

Listed:
  • Jannes Nys

    (École Polytechnique Fédérale de Lausanne (EPFL)
    École Polytechnique Fédérale de Lausanne (EPFL))

  • Gabriel Pescia

    (École Polytechnique Fédérale de Lausanne (EPFL)
    École Polytechnique Fédérale de Lausanne (EPFL))

  • Alessandro Sinibaldi

    (École Polytechnique Fédérale de Lausanne (EPFL)
    École Polytechnique Fédérale de Lausanne (EPFL))

  • Giuseppe Carleo

    (École Polytechnique Fédérale de Lausanne (EPFL)
    École Polytechnique Fédérale de Lausanne (EPFL))

Abstract

Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational challenge. Our work introduces a variational approach for fermionic time-dependent wave functions, surpassing mean-field approximations by accurately capturing many-body correlations. We employ time-dependent Jastrow factors and backflow transformations, enhanced through neural networks parameterizations. To compute the optimal time-dependent parameters, we employ the time-dependent variational Monte Carlo technique and introduce a new method based on Taylor-root expansions of the propagator, enhancing the accuracy of our simulations. The approach is demonstrated in three distinct systems. In all cases, we show clear signatures of many-body correlations in the dynamics. The results showcase the ability of our variational approach to accurately describe the time evolution, providing insight into quantum dynamical effects in interacting electronic systems, beyond the capabilities of mean-field.

Suggested Citation

  • Jannes Nys & Gabriel Pescia & Alessandro Sinibaldi & Giuseppe Carleo, 2024. "Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-53672-w
    DOI: 10.1038/s41467-024-53672-w
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    References listed on IDEAS

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    1. Kenny Choo & Antonio Mezzacapo & Giuseppe Carleo, 2020. "Fermionic neural-network states for ab-initio electronic structure," Nature Communications, Nature, vol. 11(1), pages 1-7, December.
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