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Hybridization of Atomic Orbitals II

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Related Experiment Video

Updated: Sep 19, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Optimization of the Qubit Coupled Cluster Ansatz on Classical Computers.

Ilya G Ryabinkin¹, Seyyed Mehdi Hosseini Jenab¹, Scott N Genin¹

¹OTI Lumionics Inc., 3415 American Drive Unit 1, Mississauga, Ontario L4 V 1T4, Canada.

Journal of Chemical Theory and Computation

|June 17, 2025

Summary

Quantum-inspired methods enhance electronic structure calculations on classical computers. New amplitude optimization schemes for iterative qubit coupled cluster (iQCC) improve efficiency and accuracy for molecular simulations.

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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

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Area of Science:

Quantum computing
Computational chemistry
Electronic structure theory

Background:

Quantum computing is driving the development of new electronic structure methods.
Quantum hardware limitations necessitate quantum-inspired algorithms for classical implementation.
Efficient algorithms are crucial for exploiting the potential of quantum-inspired methods.

Purpose of the Study:

To introduce two novel schemes for optimizing amplitudes in the iterative qubit coupled cluster (iQCC) method.
To enhance the efficiency and accuracy of quantum-inspired electronic structure calculations.
To enable larger and more complex molecular systems to be studied.

Main Methods:

Developed a variational quantum eigensolver-type approach approximating the qubit coupled cluster (QCC) unitary with polynomial expansions.
Introduced a second scheme to limit the expansion space of the QCC unitary for memory control.
Applied these schemes to optimize QCC amplitudes for molecular systems.

Main Results:

The polynomial approximation scheme offers tunable computational complexity and smooth energy landscapes for gradient-based optimization.
The expansion space limitation scheme provides memory control and enables energy extrapolation.
Both schemes allow for more generators in the QCC form, reducing iterations and improving accuracy.
Successfully tested on dinitrogen, water, and Ir(F2ppy)3 molecular systems.

Conclusions:

The proposed amplitude optimization schemes significantly improve the performance of the iQCC method.
These advancements facilitate more accurate and efficient quantum-inspired electronic structure calculations.
The methods pave the way for tackling larger molecular systems on current and future hardware.