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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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

Carlos Mejuto-Zaera¹

¹International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy. cmejutoz@sissa.it.

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Summary

The ghost Gutzwiller (gGut) Ansatz is extended to model strongly correlated molecules, accurately capturing electronic correlations for improved computational screening and theoretical descriptions.

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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.