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Updated: May 31, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Published on: May 27, 2020

Direct selected multireference configuration interaction calculations for large systems using localized orbitals.

Nadia Ben Amor¹, Fabienne Bessac, Sophie Hoyau

¹Université de Toulouse, UPS, LCPQ (Laboratoire de Chimie et Physique Quantiques), IRSAMC, 118, rte de Narbonne F-31062 Toulouse Cedex, France. benamor@irsamc.ups-tlse.fr

The Journal of Chemical Physics

|July 13, 2011

Summary

This summary is machine-generated.

A new multireference configuration interaction (CI) method utilizes localized orbitals to significantly reduce computational cost. This approach enables efficient calculations for complex chemical systems by neglecting long-range interactions.

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Area of Science:

Quantum Chemistry
Computational Chemistry

Background:

Accurate electronic structure calculations are crucial for understanding chemical phenomena.
Multireference configuration interaction (CI) methods provide high accuracy but are computationally expensive.
Efficient methods are needed to tackle large and complex molecular systems.

Purpose of the Study:

To present a selected multireference configuration interaction (CI) method with a novel localization procedure.
To reduce the computational cost of CI calculations by exploiting the local nature of electron correlation.
To enable accurate calculations for larger and more complex chemical systems.

Main Methods:

Development of a selected multireference configuration interaction (CI) method incorporating orbital localization.
Construction of three topological matrices to identify interacting occupied and virtual orbitals.
Truncation of the determinant basis and the list of two-electron integrals based on orbital interactions.
Application of local approximations to neglect long-range interactions.

Main Results:

Significant reduction in the size of the configuration interaction (CI) expansion.
Substantial decrease in computational time required for calculations.
Successful application to diverse systems including linear polyenes, dissociation curves, and a pesticide-Ca(2+) complex.
Accurate calculation of transition energies for a large iron system exhibiting light-induced excited spin-state trapping.

Conclusions:

The presented localization-based selected multireference CI method offers a computationally efficient approach to electronic structure calculations.
This method effectively reduces computational cost while maintaining accuracy for complex systems.
The approach provides a framework for analyzing approximations and optimizing computational strategies in quantum chemistry.