Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/91179
Registo completo
Campo DC | Valor | Idioma |
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dc.contributor.author | Tavares, Carlos | por |
dc.contributor.author | Oliveira, Sofia | por |
dc.contributor.author | Fernandes, Vitor | por |
dc.contributor.author | Postnikov, Andrei | por |
dc.contributor.author | Vasilevskiy, Mikhail | por |
dc.date.accessioned | 2024-04-22T12:15:42Z | - |
dc.date.available | 2024-04-22T12:15:42Z | - |
dc.date.issued | 2021 | - |
dc.identifier.citation | Tavares, C., Oliveira, S., Fernandes, V. et al. Quantum simulation of the ground-state Stark effect in small molecules: a case study using IBM Q. Soft Comput 25, 6807–6830 (2021). https://doi.org/10.1007/s00500-020-05492-5 | por |
dc.identifier.issn | 1432-7643 | - |
dc.identifier.uri | https://hdl.handle.net/1822/91179 | - |
dc.description.abstract | As quantum computing approaches its first commercial implementations, quantum simulation emerges as a potentially ground-breaking technology for several domains, including biology and chemistry. However, taking advantage of quantum algorithms in quantum chemistry raises a number of theoretical and practical challenges at different levels, from the conception to its actual execution. We go through such challenges in a case study of a quantum simulation for the hydrogen (H) and lithium hydride (LiH) molecules, at an actual commercially available quantum computer, the IBM Q. The former molecule has always been a playground for testing approximate calculation methods in quantum chemistry, while the latter is just a little bit more complex, lacking the mirror symmetry of the former. Using the variational quantum eigensolver method, we study the molecule’s ground state energy versus interatomic distance, under the action of stationary electric fields (Stark effect). Additionally, we review the necessary calculations of the matrix elements of the second quantization Hamiltonian encompassing the extra terms concerning the action of electric fields, using STO-LG-type atomic orbitals to build the minimal basis sets. | por |
dc.description.sponsorship | The authors wish to thank Luis Barbosa for helpful discussions and for his suggestions during the course of this work, as well as the students of Physics Engineering at the University of Minho-Carolina Alves, Daniel Carvalho, Michael de Oliveira and Paulo Ribeiro-for their helpful contributions at the preliminary stage of thiswork. CarlosTavareswas funded by theFCT-Fundacao para aCiencia e Tecnologia (FCT) by the grant SFRH/BD/116367/2016, funded under the POCH programme and MCTES national funds. This work was also funded by the project "SmartEGOV: Harnessing EGOV for Smart Governance (Foundations, Methods, Tools)/NORTE-01-0145FEDER-000037," supported by Norte Portugal Regional Operational Programme (NORTE 2020), under the PORTUGAL 2020 Partnership Agreement, through the European Regional Development Fund (EFDR). Funding from the FCT in the framework of the Strategic Funding UID/FIS/04650/2019 is also gratefully acknowledged. | por |
dc.language.iso | eng | por |
dc.publisher | Springer | por |
dc.relation | info:eu-repo/grantAgreement/FCT/POR_NORTE/SFRH%2FBD%2F116367%2F2016/PT | por |
dc.relation | info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UID%2FFIS%2F04650%2F2019/PT | por |
dc.rights | openAccess | por |
dc.subject | Quantum simulation | por |
dc.subject | Stark effect | por |
dc.subject | IBM QISKit | por |
dc.title | Quantum simulation of the ground-state Stark effect in small molecules: a case study using IBM Q | por |
dc.type | article | por |
dc.peerreviewed | yes | por |
dc.relation.publisherversion | https://link.springer.com/article/10.1007/s00500-020-05492-5 | por |
oaire.citationStartPage | 6807 | por |
oaire.citationEndPage | 6830 | por |
oaire.citationIssue | 9 | por |
oaire.citationVolume | 25 | por |
dc.identifier.doi | 10.1007/s00500-020-05492-5 | por |
dc.subject.fos | Ciências Naturais::Ciências Físicas | por |
dc.subject.wos | Science & Technology | por |
sdum.journal | Soft Computing | por |
Aparece nas coleções: | PHYSICS OF QUANTUM MATERIALS AND BIONANOSTRUCTURES (2018 - ...) |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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Soft_Computing_2021_Quantum_Simulation.pdf | published | 1,01 MB | Adobe PDF | Ver/Abrir |