Embedding via the Exact Factorization Approach.

Area of Science:

• Quantum chemistry
• Computational physics
• Electronic structure theory

Background:

• Accurate calculation of static properties for many-electron systems is computationally demanding.
• Existing embedding methods offer approximations but can be improved for accuracy.
• The exact factorization approach provides a rigorous framework for quantum many-body problems.

Purpose of the Study:

• To introduce a novel quantum electronic embedding method.
• To leverage the exact factorization approach for improved accuracy in static property calculations.
• To assess the performance of the method across various correlation regimes.

Main Methods:

• Derivation of a quantum electronic embedding method from the exact factorization approach.
• Definition of an embedding Hamiltonian specifically for a small fragment.
• Utilization of input from low-level calculations on the entire system combined with high-level calculations on the fragment.
• Validation using various Hubbard models.

Main Results:

• The developed method achieves remarkably accurate ground-state energies.
• Accuracy is maintained across a wide spectrum of electron correlation, from weak to strong.
• The approach demonstrates practical power by combining low-level and high-level computational inputs.

Conclusions:

• The quantum electronic embedding method based on the exact factorization approach is a powerful tool for calculating static properties.
• It offers high accuracy for ground-state energies in diverse electronic correlation scenarios.
• This method provides a computationally efficient pathway to accurate results in quantum many-body systems.