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Updated: Jun 28, 2025

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators

Published on: May 30, 2014

Qubit Count Reduction by Orthogonally Constrained Orbital Optimization for Variational Quantum Excited-State Solvers.

Joel Bierman¹, Yingzhou Li^2,3,4, Jianfeng Lu^1,5,6

¹Department of Physics, Duke University, Durham, North Carolina 27708, United States.

Journal of Chemical Theory and Computation

|April 10, 2024

Summary

We developed a new quantum computing method for accurate excited state calculations. This approach uses fewer qubits and surpasses traditional methods for molecular electronic structure problems.

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Area of Science:

Quantum Computing
Computational Chemistry
Electronic Structure Theory

Background:

Accurate calculation of electronic excited states is crucial for understanding molecular properties and reactions.
Near-term quantum computers present opportunities for advancing computational chemistry, but require efficient algorithms.

Purpose of the Study:

To propose a novel state-averaged orbital optimization scheme for enhancing the accuracy of excited states on quantum computers.
To develop a method that overcomes limitations of conventional orbital optimization techniques.

Main Methods:

Parameterization of orbital rotation as a general partial unitary matrix.
Optimization of state-averaged energy using an orthogonally constrained gradient projection method without expansion approximations.

Main Results:

The proposed method achieves higher accuracy than fixed basis Full CI (FCI) for molecular systems.
Demonstrated significant qubit reduction, e.g., matching FCI accuracy for H2 with 14 qubits instead of 56.

Conclusions:

The state-averaged orbital optimization scheme offers a more accurate and resource-efficient approach for excited state calculations on quantum hardware.
This method shows promise for advancing quantum chemistry simulations.