Ghost embedding bridging chemistry and one-body theories

Area of Science:

• Quantum chemistry
• Materials science
• Chemical physics

Background:

• Phenomenological rules guide chemical reaction and material design.
• Existing rules, based on non-interacting models, are interpretable but limited for strongly correlated systems.
• Developing new rules for complex, interacting systems remains a challenge.

Purpose of the Study:

• To develop a rigorous framework connecting fully interacting systems to an effective one-body picture.
• To enable the creation of new phenomenological rules for strongly correlated materials.
• To computationally access and apply this quasiparticle description.

Main Methods:

• Developed a rigorous framework to bridge interacting many-body systems with a quasiparticle-based one-body picture.
• Implemented a computational strategy using the ghost Gutzwiller ansatz for accurate description.
• Reformulated and applied Woodward-Hoffmann rules within the new framework.

Main Results:

• Established a robust method to describe strongly correlated systems via quasiparticles.
• Demonstrated the framework's capability using the Woodward-Hoffmann rules.
• Provided a new perspective on applying rules to chemical reactions and materials design.

Conclusions:

• The quasiparticle formulation offers a powerful tool for understanding and designing materials with strong correlations.
• This work bridges the gap between simple models and complex, real-world chemical systems.
• The developed computational strategy facilitates accurate predictions and rule development.