First-principles studies of spin-orbit and Dzyaloshinskii-Moriya interactions in the {Cu<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>} single-molecule magnet

Nossa, J. F.; Islam, M. F.; Canali, Carlo M.; Pederson, Mark R.

doi:10.1103/physrevb.85.085427

Cited by 38 publications

(27 citation statements)

References 31 publications

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“…These calculations are based on a novel and flexible approach which has already been successfully applied to determine the spin Hamiltonians of three prototype MNMs, including 1 22 . Differently from other schemes, such as those based on hybrid functionals or LDA+U 26 27 28 , strong correlation effects are not accounted for at a static mean field level. They are explicitly included in a generalized Hubbard model 29 , which is constructed using localized Boys orbitals 30 to describe the 3 d electrons of the transition metal ions 31 .…”

Section: Resultsmentioning

confidence: 99%

Molecular nanomagnets with switchable coupling for quantum simulation

Chiesa

Whitehead

Carretta

et al. 2014

Sci Rep

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Molecular nanomagnets are attractive candidate qubits because of their wide inter- and intra-molecular tunability. Uniform magnetic pulses could be exploited to implement one- and two-qubit gates in presence of a properly engineered pattern of interactions, but the synthesis of suitable and potentially scalable supramolecular complexes has proven a very hard task. Indeed, no quantum algorithms have ever been implemented, not even a proof-of-principle two-qubit gate. Here we show that the magnetic couplings in two supramolecular {Cr7Ni}-Ni-{Cr7Ni} assemblies can be chemically engineered to fit the above requisites for conditional gates with no need of local control. Microscopic parameters are determined by a recently developed many-body ab-initio approach and used to simulate quantum gates. We find that these systems are optimal for proof-of-principle two-qubit experiments and can be exploited as building blocks of scalable architectures for quantum simulation.

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Section: Resultsmentioning

confidence: 99%

Molecular nanomagnets with switchable coupling for quantum simulation

Chiesa

Whitehead

Carretta

et al. 2014

Sci Rep

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“…The fidelity F(W, V ) determines the Hilbert-Schmidt distance between W and V . For typical values of SO ≈ 0.02 meV [34] the fidelity is over 98% for τ = 10-100 ps.…”

Section: Single-molecule Magnetmentioning

confidence: 97%

“…The energy gap J to the first excited S = 3/2 quadruplet is typically in the order of 1 meV. A spin-orbit induced DM interaction lifts the degeneracy between the two chiral doublets with a splitting SO 0.1 J [33,34]. What makes these triangular SMMs interesting for quantum manipulation is that, due to the lack of inversion symmetry, an electric field in the x y-plane of the molecule couples the two GS doublets of opposite chirality [29,33,35].…”

Section: Single-molecule Magnetmentioning

confidence: 99%

Universal non-adiabatic holonomic gates in quantum dots and single-molecule magnets

2014

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Geometric manipulation of a quantum system offers a method for fast, universal and robust quantum information processing. Here, we propose a scheme for universal all-geometric quantum computation using non-adiabatic quantum holonomies. We propose three different realizations of the scheme based on an unconventional use of quantum dot and single-molecule magnet devices, which offer promising scalability and robust efficiency.

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“…This turns out to be the case also for {Cu 3 }. 34 In other molecules the two hopping parameters are of the same order of magnitude.…”

Section: Hubbard Model Approach To the Spin-electric Couplingmentioning

confidence: 98%

Cotunneling signatures of spin-electric coupling in frustrated triangular molecular magnets

Nossa

Canali

2014

Phys. Rev. B

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The ground state of frustrated (antiferromagnetic) triangular molecular magnets is characterized by two total-spin S = 1/2 doublets with opposite chirality. According to a group theory analysis [M. Trif et al., Phys. Rev. Lett. 101, 217201 (2008)] an external electric field can efficiently couple these two chiral spin states, even when the spin-orbit interaction (SOI) is absent. The strength of this coupling, d, is determined by an off-diagonal matrix element of the dipole operator, which can be calculated by ab-initio methods [M. F. Islam et al., Phys. Rev. B 82, 155446 (2010)]. In this work we propose that Coulomb-blockade transport experiments in the cotunneling regime can provide a direct way to determine the spin-electric coupling strength. Indeed, an electric field generates a d-dependent splitting of the ground state manifold, which can be detected in the inelastic cotunneling conductance. Our theoretical analysis is supported by master-equation calculations of quantum transport in the cotunneling regime. We employ a Hubbard-model approach to elucidate the relationship between the Hubbard parameters t and U , and the spin-electric coupling constant d. This allows us to predict the regime in which the coupling constant d can be extracted from experiment.

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First-principles studies of spin-orbit and Dzyaloshinskii-Moriya interactions in the {Cu3} single-molecule magnet

Cited by 38 publications

References 31 publications

Molecular nanomagnets with switchable coupling for quantum simulation

Molecular nanomagnets with switchable coupling for quantum simulation

Universal non-adiabatic holonomic gates in quantum dots and single-molecule magnets

Cotunneling signatures of spin-electric coupling in frustrated triangular molecular magnets

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