ArticleMolecules (Basel, Switzerland)2024
Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Therapeutic role of fucoidans against oxidative stress: recent developments, translational challenges, and future directions.Archives of toxicology · 2026Review
- Assessment of the variational quantum eigensolver (VQE) for bond dissociation of HJournal of molecular modeling · 2026Article
- Improving Energy and Molecular Properties by Convergence of the One-Particle Reduced Density Matrix in Variational Quantum Eigensolvers (VQE).Journal of computational chemistry · 2026Article
- Quantum medicine: A quantum-mechanical framework for redox biology, disease and precision medicine.Clinical and translational medicine · 2026Review
- Quantum computing and the implementation of precision medicine.NPJ genomic medicine · 2025Review
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9 authors.
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Abstract
The Variational Quantum Eigensolver (VQE) is a hybrid algorithm that combines quantum and classical computing to determine the ground-state energy of molecular systems. In this context, this study applies VQE to investigate the ground state of protocatechuic acid, analyzing its performance with various Ansatzes and active spaces. Subsequently, all VQE results were compared to those obtained with the CISD and FCI methods. The results demonstrate that Ansatzes, like Unitary Coupled Cluster Singles and Doubles (UCCSD) and variations of Hardware-Efficient Ansatzes, generally achieve accuracy close to that of FCI. In conclusion, this study highlights the effectiveness of VQE as a robust method for investigating molecular ground-state energies. Additionally, the findings emphasize the pivotal role of Ansatz design and active space selection in optimizing VQE performance, offering meaningful insights into its capabilities and constraints.
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