Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F22%3A50019151" target="_blank" >RIV/62690094:18450/22:50019151 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mdpi.com/2312-7481/8/5/47" target="_blank" >https://www.mdpi.com/2312-7481/8/5/47</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/magnetochemistry8050047" target="_blank" >10.3390/magnetochemistry8050047</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits

Popis výsledku v původním jazyce

Nuclear magnetic resonance (NMR) is a spectroscopic method that can be applied to several areas. Currently, this technique is also being used as an experimental quantum simulator, where nuclear spins are employed as quantum bits or qubits. The present work is devoted to studying heavy metal complexes as possible candidates to act as qubit molecules. Nuclei such 113Cd, 199Hg, 125Te, and 77Se assembled with the most common employed nuclei in NMR-QIP implementations (1H, 13C, 19F, 29Si, and 31P) could potentially be used in heteronuclear systems for NMR-QIP implementations. Hence, aiming to contribute to the development of future scalable heteronuclear spin systems, we specially designed four complexes, based on the auspicious qubit systems proposed in our work (J. Phys. Chem. A 2020, 124, 4946–4955), which will be explored by quantum chemical calculations of their NMR parameters and proposed as suitable qubit molecules. Chemical shifts and spin–spin coupling constants in four complexes were examined using the spin–orbit zeroth-order regular approximation (ZORA) at the density functional theory (DFT) level, as well as the relaxation parameters (T1 and T2). Examining the required spectral properties of NMR-QIP, all the designed complexes were found to be promising candidates for qubit molecules. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.

Název v anglickém jazyce

Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits

Popis výsledku anglicky

Nuclear magnetic resonance (NMR) is a spectroscopic method that can be applied to several areas. Currently, this technique is also being used as an experimental quantum simulator, where nuclear spins are employed as quantum bits or qubits. The present work is devoted to studying heavy metal complexes as possible candidates to act as qubit molecules. Nuclei such 113Cd, 199Hg, 125Te, and 77Se assembled with the most common employed nuclei in NMR-QIP implementations (1H, 13C, 19F, 29Si, and 31P) could potentially be used in heteronuclear systems for NMR-QIP implementations. Hence, aiming to contribute to the development of future scalable heteronuclear spin systems, we specially designed four complexes, based on the auspicious qubit systems proposed in our work (J. Phys. Chem. A 2020, 124, 4946–4955), which will be explored by quantum chemical calculations of their NMR parameters and proposed as suitable qubit molecules. Chemical shifts and spin–spin coupling constants in four complexes were examined using the spin–orbit zeroth-order regular approximation (ZORA) at the density functional theory (DFT) level, as well as the relaxation parameters (T1 and T2). Examining the required spectral properties of NMR-QIP, all the designed complexes were found to be promising candidates for qubit molecules. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Magnetochemistry

ISSN

2312-7481

e-ISSN

2312-7481

Svazek periodika

8

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

15

Strana od-do

"Article number: 47"

Kód UT WoS článku

000801474600001

EID výsledku v databázi Scopus

2-s2.0-85129508918