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

• Published in: Molecules (Basel, Switzerland) Switzerland), 2024-12, Vol.30 (1), p.119
• Main Authors: de Jesus, Gleydson Fernandes, Teixeira, Erico Souza, Galvão, Lucas Queiroz, da Silva, Maria Heloísa Fraga, Neto, Mauro Queiroz Nooblath, Fernandez, Bruno Oziel, de Lima, Amanda Marques, de Aguiar Silva, Eivson Darlivam Rodrigues, Cruz, Clebson Dos Santos
• Format: Article
• Language: English
• Subjects: Accuracy; Acids; Algorithms; Chemistry; Efficiency; Energy; Expected values; ground state; protocatechuic acid; quantum computational chemistry; Quantum computing; variational quantum eigensolver
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules30010119

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.