Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: A Theoretical Investigation

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F20%3A50017853" target="_blank" >RIV/62690094:18450/20:50017853 - isvavai.cz</a>

Result on the web

<a href="https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01607" target="_blank" >https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01607</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpca.0c01607" target="_blank" >10.1021/acs.jpca.0c01607</a>

Result language

angličtina

Original language name

Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: A Theoretical Investigation

Original language description

Assembled together with the most common qubits used in nuclear resonance magnetic (NMR) quantum computation experiments, spin-1/2 nuclei, such as Cd-113, Hg-199, Te-125, and Se-77, could leverage the prospective scalable quantum computer architectures, enabling many and heteronuclear qubits for NMR quantum information processing (QIP) implementations. A computational design strategy for prescreening recently synthesized complexes of cadmium, mercury, tellurium, selenium, and phosphorus (called MRE complexes) as suitable qubit molecules for NMR QIP is reported. Chemical shifts and spin-spin coupling constants (SSCCs) in five MRE complexes were examined using the spin-orbit zeroth order regular approximation (ZORA) at the density functional theory level and the four-component relativistic Dirac-Kohn-Sham approach. In particular, the influence of different conformers, basis sets, exchange-correlation functionals, and methods to treat the relativistic as well as solvent effects were studied. The differences in the chemical shifts and SSCCs between different low energy conformers of the studied complexes were found to be very small. The TZ2P basis set was found to be the optimum choice for the studied chemical shifts, while the TZ2P-J basis set was the best for the couplings studied in this work. The PBE0 exchange-correlation functional exhibited the best performance for the studied MRE complexes. The addition of solvent effects has not improved on the gas phase results in comparison to the experiment, with the exception of the phosphorus chemical shift. The use of MRE complexes as qubit molecules for NMR QIP could face the challenges in single qubit control and multiqubit operations. They exhibit chemical shifts appropriately dispersed, allowing qubit addressability and exceptionally large spin-spin couplings, which could reduce the time of quantum gate operations and likely preserve the coherence.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of physical chemistry A

ISSN

1089-5639

e-ISSN

—

Volume of the periodical

124

Issue of the periodical within the volume

24

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

4946-4955

UT code for WoS article

000552664700007

EID of the result in the Scopus database

2-s2.0-85086748354