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

Area of Science:

• Quantum mechanics
• Condensed matter physics
• Quantum chemistry

Background:

• Simulating real-time evolution of many-electron quantum systems is crucial but computationally challenging.
• Existing mean-field approximations often fail to capture essential many-body correlations.

Purpose of the Study:

• Introduce a novel variational approach for fermionic time-dependent wave functions.
• Improve accuracy in simulating quantum system dynamics by including many-body correlations.

Main Methods:

• Utilized time-dependent Jastrow factors and backflow transformations.
• Employed neural networks for parameterization.
• Applied time-dependent variational Monte Carlo and a new Taylor-root expansion method for parameter optimization.

Main Results:

• Demonstrated the approach on three distinct quantum systems.
• Observed clear signatures of many-body correlations in the simulated dynamics.
• Showcased accurate real-time evolution descriptions.

Conclusions:

• The developed variational approach effectively captures many-body correlations.
• Provides insights into quantum dynamics beyond mean-field limitations.
• Offers a more accurate computational tool for studying interacting electronic systems.