Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid

Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid

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 vari...

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Main Authors: Gleydson Fernandes de Jesus, Erico Souza Teixeira, Lucas Queiroz Galvão, Maria Heloísa Fraga da Silva, Mauro Queiroz Nooblath Neto, Bruno Oziel Fernandez, Amanda Marques de Lima, Eivson Darlivam Rodrigues de Aguiar Silva, Clebson dos Santos Cruz
Format: Article
Language:English
Published: MDPI AG 2024-12-01
Series:Molecules
Subjects:
variational quantum eigensolver
quantum computational chemistry
ground state
quantum computing
protocatechuic acid
Online Access:https://www.mdpi.com/1420-3049/30/1/119
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Summary: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.
ISSN:1420-3049

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