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Determination of the Photoisomerization Quantum Yield of a Hydrazone Photoswitch

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Alchemical geometry relaxation.

Giorgio Domenichini¹, O Anatole von Lilienfeld¹

¹Faculty of Physics, University of Vienna, Kolingasse 14-16, 1090 Vienna, Austria.

The Journal of Chemical Physics

|May 14, 2022

Summary

We introduce alchemical perturbation density functional theory (APDFT) for efficient geometry relaxation in chemical compounds. This method accurately predicts molecular structures and energies by calculating "alchemical forces" and interpolating results.

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Geometry optimization is crucial for understanding molecular properties.
Traditional methods can be computationally expensive for exploring chemical space.
Alchemical methods offer a novel approach to perturbing molecular systems.

Purpose of the Study:

To develop and validate a novel geometry relaxation method using alchemical perturbation density functional theory (APDFT).
To introduce an analytical formula for calculating "alchemical forces" within the restricted Hartree-Fock framework.
To assess the accuracy and efficiency of APDFT for predicting molecular geometries and energies.

Main Methods:

Implementation and study of an analytical formula for mixed second-order energy derivatives (alchemical forces).

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Geometry relaxation of reference and target molecules using APDFT.

Analysis of alchemical force perturbation series convergence and basis set effects.

Interpolation of APDFT-predicted energies, forces, and Hessian to a Morse potential.

Main Results:

APDFT yields more accurate geometries and equilibrium energies compared to standard Newton-Raphson methods.
Fourth-order APDFT predictions for small molecules show mean absolute errors < 10 mHa for energies and < 0.01 bohr for bond lengths.
Efficient prediction of energies and structures for BN-doped benzene mutants from a single calculation.

Conclusions:

APDFT provides a computationally efficient and accurate approach for geometry relaxation across chemical compound space.
The developed alchemical force calculation method significantly enhances the predictive power of APDFT.
This method holds promise for accelerating the discovery and design of new molecules and materials.