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Related Experiment Video

Updated: Jul 1, 2026

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

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

Published on: May 27, 2020

Scalable Quantum-Classical Hybrid Algorithm for Excited States Based on Divide-and-Conquer Unitary Coupled-Cluster

Takeshi Yoshikawa^1,2, Tomoya Takanashi³, Hiromi Nakai^2,3

¹Faculty of Pharmaceutical Sciences, Toho University, 2-2-1 Miyama, Funabashi-shi, Chiba 274-8510, Japan.

The Journal of Physical Chemistry. A

|June 30, 2026

Summary

This summary is machine-generated.

A new quantum linear-response method (DC-qUCCSD-LR) enables scalable excited-state simulations. This approach accurately calculates excitation energies for molecules like hydrogen chains, reducing quantum resource needs.

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Last Updated: Jul 1, 2026

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

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

Published on: May 27, 2020

Area of Science:

Quantum chemistry
Computational physics
Spectroscopy

Background:

Excited-state simulations are crucial for understanding molecular properties.
Current quantum methods face scalability challenges.
Dynamical polarizability is key for extracting excitation information.

Purpose of the Study:

Introduce a scalable quantum linear-response framework.
Develop a divide-and-conquer approach for excited-state calculations.
Accurately compute excitation energies and oscillator strengths.

Main Methods:

Developed a divide-and-conquer (DC) quantum linear-response (qLR) framework.
Utilized the variational unitary coupled-cluster ansatz with single and double excitations (qUCCSD).
Extracted excitation energies from poles of frequency-dependent dynamical polarizability.

Main Results:

DC-qUCCSD-LR accurately reproduces FCI excitation energies for linear hydrogen chains (nH2).
Achieved favorable scaling: O(n^1.5) for gate counts and O(n^2.2) for measurements.
Demonstrated reduced quantum resource requirements compared to traditional methods.

Conclusions:

The polarizability-based qUCC-LR framework is accurate and scalable.
The DC extension enhances computational efficiency for excited-state simulations.
This method provides a robust foundation for future quantum simulations of molecular excitations.