CHEERS: a tool for correlated hole-electron evolution from real-time simulations

Area of Science:

• Quantum mechanics
• Computational physics
• Condensed matter theory

Background:

• Simulating the real-time evolution of many-body quantum systems is computationally challenging.
• Systems driven out of equilibrium by external fields require advanced theoretical methods.

Purpose of the Study:

• To present a practical nonequilibrium Green's function (NEGF) scheme for real-time evolutions.
• To introduce CHEERS, a computational tool for solving the NEGF equation of motion.
• To incorporate dynamical correlation effects beyond mean-field approximations.

Main Methods:

• Utilizing the generalized Kadanoff-Baym ansatz for NEGF.
• Implementing a many-body self-energy to include dynamical correlations.
• Applying the method to both model and first-principles Hamiltonians.

Main Results:

• Demonstrated a feasible approach for real-time dynamics of driven quantum systems.
• Successfully integrated dynamical correlation effects into Hartree-Fock dynamics.
• Validated the computational tool (CHEERS) for complex quantum simulations.

Conclusions:

• The developed NEGF scheme and CHEERS tool offer a practical solution for studying nonequilibrium quantum phenomena.
• This method enables accurate simulations of time-dependent quantum transport and ultrafast processes.
• The approach provides a pathway for investigating complex many-body dynamics in driven systems.