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A Novel Valence-Bond-Based Automatic Diabatization Method by Compression.

Yang Zhang¹, Peifeng Su¹, Benjamin Lasorne²

¹The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering,, Xiamen University, Xiamen, Fujian 361005, China.

The Journal of Physical Chemistry Letters

|June 11, 2020

Summary

This summary is machine-generated.

A new valence-bond-based compression approach for diabatization (VBCAD) automatically generates diabatic states. This method uses eigenvalue decomposition and Householder transformations to maximize diversity in valence bond structure weights.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

Diabatization is crucial for understanding non-adiabatic processes in quantum chemistry.
Existing methods for automatic diabatization can be computationally intensive or lack a clear theoretical basis.
A robust and efficient method for generating diabatic states from classical valence bond theory is needed.

Purpose of the Study:

To introduce a novel, automatic, valence-bond-based diabatization method called VBCAD.
To provide a
black-box
approach for generating diabatic states.
To demonstrate the method's effectiveness on model systems.

Main Methods:

Utilizes a classical valence bond (VB) perspective.
Employs eigenvalue decomposition for model space projection.
Applies Householder transformations for dimensional reduction and preserves eigensubspace invariance.

Main Results:

Successfully implemented an automatic diabatization method (VBCAD).
The diabaticity criterion maximizes the diversity of VB structure weights.
The method preserves target eigensubspace invariance through rigorous transformations.
Demonstrated on two prototypical examples.

Conclusions:

VBCAD offers an efficient and automatic approach to diabatization from a VB perspective.
The method's reliance on Householder transformations ensures mathematical rigor.
VBCAD provides a valuable tool for studying complex chemical systems where non-adiabatic effects are important.