QuNova Computing has introduced its HiVQE Chemistry function to IBM’s Qiskit Functions Catalog, offering researchers a new tool for solving electronic structure problems in quantum chemistry. The Handover Iterative Variational Quantum Eigensolver (HiVQE) algorithm, which underpins the function, combines quantum and classical computing resources to efficiently estimate the ground state of molecular systems.
This hybrid quantum-classical approach focuses on a subset of the most relevant electron configurations, significantly reducing computational complexity while maintaining high accuracy. By leveraging quantum hardware to explore candidate configurations and classical computing to calculate resulting wave functions, the algorithm enables researchers to study larger molecular systems and construct precise potential energy surfaces. These surfaces are critical for applications in chemistry, materials science, and drug discovery.
Available to IBM Quantum Premium Plan users, the function provides an easy-to-use API for seamless integration into existing computational chemistry workflows. Researchers can apply the algorithm to tasks such as computing dissociation potential energy surfaces for molecules like Li2S and FeP-NO, utilizing quantum hardware without requiring deep expertise in quantum computing methodologies.
The iterative refinement process of HiVQE ensures that the most relevant electron configurations are included in the subspace, improving both accuracy and computational efficiency. This capability is particularly valuable for constructing potential energy surfaces, which are essential for understanding molecular interactions, reaction mechanisms, and material properties. Applications span fields such as catalysis, materials design, and pharmaceutical research.
For further information, researchers can access the Qiskit Functions Catalog here, review the research paper detailing the HiVQE algorithm here, and explore the tutorial on computing dissociation curves here.
March 19, 2025
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