2022
DOI: 10.1021/acs.jpca.2c04730
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Multireference Study of Optically Addressable Vanadium-Based Molecular Qubit Candidates

Abstract: Molecular electron spin qubits with optical manipulation schemes are some of the most promising candidates for modern quantum technologies. Key values that determine a compound's viability for optical-spin initialization and readout include its singlet− triplet gap and zero-field splitting (ZFS) parameters. Generally, these values are very small in magnitude and are thus difficult to reproduce with theoretical methods. Here, we study a previously identified optically addressable molecular qubit, (C 6 F 5 ) 3 t… Show more

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Cited by 9 publications
(6 citation statements)
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“…The individual components in eq are computed and reported in the course of a standard MC-PDFT calculation; thus, unlike hybrid Kohn–Sham functionals, the HMC-PDFT calculation does not cost more than the nonhybrid counterpart. This attractive feature, along with its superior performance, has allowed the method to be successfully applied for calculation of excitation energies, dipole moments, and energy differences of spin states. , Benchmark tests on a diverse set of excitation energies suggest that for the tPBE on-top functional, the optimal hybridization parameter is λ = 0.25, the same as in the “PBE0” exchange–correlation functional , of Kohn–Sham density functional theory; this hybrid on-top functional is referred to as “tPBE0”. , …”
Section: Electronic Structure Theorymentioning
confidence: 99%
“…The individual components in eq are computed and reported in the course of a standard MC-PDFT calculation; thus, unlike hybrid Kohn–Sham functionals, the HMC-PDFT calculation does not cost more than the nonhybrid counterpart. This attractive feature, along with its superior performance, has allowed the method to be successfully applied for calculation of excitation energies, dipole moments, and energy differences of spin states. , Benchmark tests on a diverse set of excitation energies suggest that for the tPBE on-top functional, the optimal hybridization parameter is λ = 0.25, the same as in the “PBE0” exchange–correlation functional , of Kohn–Sham density functional theory; this hybrid on-top functional is referred to as “tPBE0”. , …”
Section: Electronic Structure Theorymentioning
confidence: 99%
“…For the accurate description of the wavefunction for these open shell-systems bearing diffuse electrons, one is required to apply methods which include both static and dynamic electron correlation combined with large basis sets. 167…”
Section: Quantum Computing Sensing and Opticsmentioning
confidence: 99%
“…These problems can be tackled with molecular spin systems because they can be synthesized from bottom-up and extended into macromolecular systems. Metal complexes have seen the most advancements, particularly with transition metals. By contrast, little progress has been made with fully organic molecules which, being metal-free, will be more cost-efficient and sustainable than their metal-based counterparts. Pioneering efforts were made by Gorgon et al using excited organic radicals; however, a drawback of microwave spin manipulation in an excited electronic state is the limited lifetime of the latter.…”
Section: Introductionmentioning
confidence: 99%