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

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 demon

SUBMITTER: Nys J 

PROVIDER: S-EPMC11525644 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature