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A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference

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Explicitly correlated geminal-based perturbation theory.

Zsuzsanna É Mihálka¹, Jozef Noga¹

¹Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Mlynská dolina, Ilkovičova 6, SK-84215 Bratislava, Slovakia.

The Journal of Chemical Physics

|September 10, 2025

Summary

A new computational method, Strictly Localized Geminals perturbation theory with explicit correlation (SLGPT2-F12), improves the description of electron correlation in molecules. This approach enhances accuracy and basis set convergence for chemical property calculations.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

Pair-function based perturbation theory is a key method in quantum chemistry.
Strictly Localized Geminals (SLG) capture static correlation efficiently.
Dynamic correlation is typically handled by perturbation theory (PT).

Purpose of the Study:

To present an explicitly correlated extension of SLG-based perturbation theory.
To improve the description of dynamic correlation and basis set convergence.
To develop an efficient computational scheme for quantum chemical calculations.

Main Methods:

Developed the Strictly Localized Geminals perturbation theory with explicit correlation (SLGPT2-F12) method.
Used an antisymmetrized product of strongly orthogonal geminals as the reference state.
Incorporated an explicitly correlated (F12) correction to second-order perturbation theory.

Main Results:

The SLGPT2-F12 scheme enhances the description of dynamic correlation.
The method shows improved convergence with respect to basis set size.
The fragmented structure facilitates an efficient solution scheme.

Conclusions:

SLGPT2-F12 offers a more accurate and efficient approach for calculating molecular properties.
The method is particularly useful for systems with significant static and dynamic correlation.
Numerical applications to diradical systems demonstrate the method's potential.