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Related Experiment Video

Updated: Jun 29, 2025

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Quantum simulation of conical intersections.

Yuchen Wang¹, David A Mazziotti¹

¹Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA. damazz@uchicago.edu.

Physical Chemistry Chemical Physics : PCCP

|April 8, 2024

Summary

This summary is machine-generated.

Researchers simulated conical intersections (CIs) on quantum computers, crucial for understanding nonadiabatic quantum dynamics in molecules. This work demonstrates quantum computing

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Area of Science:

Quantum chemistry
Computational chemistry
Molecular dynamics

Background:

Conical intersections (CIs) are critical for nonadiabatic molecular dynamics, but their accurate simulation is computationally demanding.
Simulating CIs on quantum devices is a promising avenue for advancing computational chemistry.

Purpose of the Study:

To explore the simulation of conical intersections (CIs) on quantum devices.
To lay the groundwork for quantum applications in nonadiabatic quantum dynamics.
To investigate the description of CIs using specific quantum wavefunctions and hybrid quantum-classical methods.

Main Methods:

Utilized a variance-based contracted quantum eigensolver to compute intersecting potential energy surfaces of H3+.
Employed wavefunctions from the anti-Hermitian contracted Schrödinger equation ansatz for CI description on quantum devices.
Implemented a hybrid quantum-classical procedure to locate the seam of CIs.
Discussed quantum implementation of the adiabatic to diabatic transformation and its relation to the geometric phase effect.

Main Results:

Successfully described conical intersections (CIs) on quantum devices using a specific wavefunction ansatz.
Demonstrated a hybrid quantum-classical approach for locating CI seams.
Showcased the potential of noisy intermediate-scale quantum (NISQ) devices for nonadiabatic chemistry problems.

Conclusions:

Quantum devices can accurately represent the topography of conical intersections.
Hybrid quantum-classical methods are effective for locating CI seams.
Quantum computing holds significant potential for tackling complex problems in nonadiabatic chemistry.