Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits
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Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits. / Lino, Jessica Boreli Dos Reis; Gonçalves, Mateus Aquino; Sauer, Stephan P. A.; Ramalho, Teodorico Castro.
I: Magnetochemistry, Bind 8, Nr. 5, 47, 21.04.2022.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits
AU - Lino, Jessica Boreli Dos Reis
AU - Gonçalves, Mateus Aquino
AU - Sauer, Stephan P. A.
AU - Ramalho, Teodorico Castro
PY - 2022/4/21
Y1 - 2022/4/21
N2 - 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 quantumchemical 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.
AB - 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 quantumchemical 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.
KW - Faculty of Science
KW - NMR
KW - Qubit
KW - ZORA
KW - DFT
U2 - 10.3390/magnetochemistry8050047
DO - 10.3390/magnetochemistry8050047
M3 - Journal article
VL - 8
JO - Magnetochemistry
JF - Magnetochemistry
SN - 2312-7481
IS - 5
M1 - 47
ER -
ID: 303593153