Conditional wavefunction approach to the structure and dynamics of many-body systems

ORAL

Abstract

The interacting conditional wavefunction approach is a recently introduced method for performing quantum dynamics simulations that is multiconfigurational by construction and that is able to capture quantitative accuracy for situations where mean-field theory fails. The technique is highly parallelizable and reformulates the traditional “curse of dimensionality” by using a stochastic wavefunction ansatz that is based on an interacting set of single-particle conditional wavefunctions. Here, we put forth an imaginary-time version of the method and demonstrate its ability for capturing correlated properties in systems made of interacting electrons and nuclei. This is illustrated for three highly-correlated problems: a model system of electron-Hydrogen scattering, a photo-excited proton-coupled electron transfer problem, and the strong-field ionization dynamics of a model H2 molecule. These examples highlight the ability of the method to capture electron-electron, electron-nuclear and field-induced correlations respectively. This work paves the way for applications to systems driven out of equilibrium.

*We acknowledge funding from the ERC through the QSpec-NewMat Project

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Presenters

  • Guillermo Albareda

    • Theory, Max Planck Inst Structure & Dynamics of Matter

Authors

  • Guillermo Albareda

    • Theory, Max Planck Inst Structure & Dynamics of Matter

  • Kevin Lively

    • Theory, Max Planck Inst Structure & Dynamics of Matter
    • Max Planck Inst Structure & Dynamics of Matter

  • Shunsuke Sato

    • Physics, University of Tsukuba

  • Aaron Kelly

    • Theory, Max Planck Inst Structure & Dynamics of Matter
    • Max Planck Inst Structure & Dynamics of Matter

  • Angel Rubio

    • Max Plank Institute for the Structure and Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute
    • Max Planck Institute for the Structure and Dynamics of Matter
    • Theory, Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Inst Structure & Dynamics of Matter
    • Physics, Max Planck Institute
    • Max Planck Institute for Structure and Dynamics of Matter and Center for Free-Electron Laser Science
    • Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, 22761 Hamburg, Germany
    • Max Planck Institute for the Structure and Dynamics of Matter and Center Free-Electron Laser Science, Hamburg, Germany
    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
    • MPSD Hamburg
    • Max Planck Institute
    • Max Planck Inst Structure & Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute, Simons Foundation NY, USA
    • Theory, Max Planck Inst Structure & Dynamics of Matter