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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| Format: | Article |
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MDPI AG
2024-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/30/1/119 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Gleydson Fernandes de Jesus |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-db75f1bf7ab24e71ad68ce40e8460d6c |
| institution | Kabale University |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-db75f1bf7ab24e71ad68ce40e8460d6c2025-01-10T13:18:56ZengMDPI AGMolecules1420-30492024-12-0130111910.3390/molecules30010119Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic AcidGleydson Fernandes de Jesus0Erico Souza Teixeira1Lucas Queiroz Galvão2Maria Heloísa Fraga da Silva3Mauro Queiroz Nooblath Neto4Bruno Oziel Fernandez5Amanda Marques de Lima6Eivson Darlivam Rodrigues de Aguiar Silva7Clebson dos Santos Cruz8QuIIN—Quantum Industrial Innovation, EMBRAPII CIMATEC Competence Center in Quantum Technologies, SENAI CIMATEC, Av. Orlando Gomes, 1845, Salvador 41850-010, BA, BrazilCESAR—Centro de Estudos e Sistemas Avançados do Recife, Avenida Cais do Apolo, 77, Recife 50030-220, PE, BrazilQuIIN—Quantum Industrial Innovation, EMBRAPII CIMATEC Competence Center in Quantum Technologies, SENAI CIMATEC, Av. Orlando Gomes, 1845, Salvador 41850-010, BA, BrazilQuIIN—Quantum Industrial Innovation, EMBRAPII CIMATEC Competence Center in Quantum Technologies, SENAI CIMATEC, Av. Orlando Gomes, 1845, Salvador 41850-010, BA, BrazilQuIIN—Quantum Industrial Innovation, EMBRAPII CIMATEC Competence Center in Quantum Technologies, SENAI CIMATEC, Av. Orlando Gomes, 1845, Salvador 41850-010, BA, BrazilQuIIN—Quantum Industrial Innovation, EMBRAPII CIMATEC Competence Center in Quantum Technologies, SENAI CIMATEC, Av. Orlando Gomes, 1845, Salvador 41850-010, BA, Brazil|QATS〉—Quantum Application in Technology and Software Research Group, Avenida Cais do Apolo, 77, Recife 50030-220, PE, Brazil|QATS〉—Quantum Application in Technology and Software Research Group, Avenida Cais do Apolo, 77, Recife 50030-220, PE, BrazilGrupo de Informação Quântica e Física Estatística, Centro de Ciências Exatas e das Tecnologias, Universidade Federal do Oeste da Bahia, Campus Reitor Edgard Santos, Rua Bertioga, 892, Morada Nobre I, Barreiras 47810-059, BA, BrazilThe 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.https://www.mdpi.com/1420-3049/30/1/119variational quantum eigensolverquantum computational chemistryground statequantum computingprotocatechuic acid |
| spellingShingle | 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 Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid Molecules variational quantum eigensolver quantum computational chemistry ground state quantum computing protocatechuic acid |
| title | Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid |
| title_full | Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid |
| title_fullStr | Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid |
| title_full_unstemmed | Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid |
| title_short | Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid |
| title_sort | evaluating variational quantum eigensolver approaches for simplified models of molecular systems a case study on protocatechuic acid |
| topic | variational quantum eigensolver quantum computational chemistry ground state quantum computing protocatechuic acid |
| url | https://www.mdpi.com/1420-3049/30/1/119 |
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