Quantum embedding for molecules using auxiliary particles - the ghost Gutzwiller Ansatz

Area of Science:

• Quantum Chemistry
• Computational Materials Science
• Electronic Structure Theory

Background:

• Strong electronic correlation is crucial for understanding material properties and chemical reactions.
• Accurate modeling of correlated systems requires multi-reference methods.
• The ghost Gutzwiller (gGut) Ansatz efficiently models correlated solids.

Purpose of the Study:

• Extend the gGut Ansatz to strongly correlated molecules.
• Develop accurate and computationally efficient methods for molecular correlation.
• Assess the performance of gGut for molecular systems.

Main Methods:

• Developed a ghost Gutzwiller (gGut) Ansatz for molecules.
• Incorporated auxiliary orbitals ('ghosts') to capture strong correlations.
• Explored approximations for non-local electronic interactions in molecular environments.

Main Results:

• The gGut Ansatz effectively describes strong and dynamical correlations in molecules.
• The method provides accurate spectra in low and high energy regimes.
• Demonstrated the potential for efficient computational screening of correlated molecules.

Conclusions:

• The extended gGut framework shows promise for theoretical descriptions of correlated molecules.
• This approach offers a balance between accuracy and computational cost.
• gGut provides a novel approximation for studying correlated molecular clusters.