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5 results for au:Omiya_K in:quant-ph
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Quantum many-body scars (QMBS) represent a weak ergodicity-breaking phenomenon that defies the common scenario of thermalization in closed quantum systems. They are often regarded as a many-body analog of quantum scars (QS) -- a single-particle phenomenon in quantum chaos -- due to their superficial similarities. However, unlike QS, a clear connection between QMBS and classical chaos has remained elusive. It has nevertheless been speculated that in an appropriate semiclassical limit, QMBS should have a correspondence to weakly unstable periodic orbits. In this paper, I present a counterexample to this conjecture by studying a bosonic model with a large number of flavors. The dynamics of out-of-time-ordered correlators (OTOCs) suggest that QMBS do not display chaotic behavior in the semiclassical limit. In contrast, chaotic dynamics are expected for initial states not associated with QMBS. Interestingly, the anomalous OTOC dynamics persist even under weak perturbations that eliminate the scarred eigenstates, suggesting a certain robustness in the phenomenon.
Many systems that host exact quantum many-body scars (towers of energy-equidistant low entanglement eigenstates) are governed by a Hamiltonian that splits into a Zeeman term and a sum of local terms that annihilate the scar subspace. We show that this unifying structure also applies to models, such as the Affleck-Kennedy-Lieb-Tasaki (AKLT) model or the PXP model of Rydberg-blockaded atoms, that were previously believed to evade this characterisation. To fit these models within the local annihilator framework we need to fractionalize their degrees of freedom and enlarge the associated Hilbert space. The embedding of the original system in a larger space elucidates the structure of their scar states and simplifies their construction, revealing close analogies with lattice gauge theories.
The analysis of a chemical reaction along the ground state potential energy surface in conjunction with an unknown spin state is challenging because electronic states must be separately computed several times using different spin multiplicities to find the lowest energy state. However, in principle, the ground state could be obtained with just a single calculation using a quantum computer without specifying the spin multiplicity in advance. In the present work, ground state potential energy curves for PtCO were calculated as a proof-of-concept using a variational quantum eigensolver (VQE) algorithm. This system exhibits a singlet-triplet crossover as a consequence of the interaction between Pt and CO. VQE calculations using a statevector simulator were found to converge to a singlet state in the bonding region, while a triplet state was obtained at the dissociation limit. Calculations performed using an actual quantum device provided potential energies within $\pm$2 kcal/mol of the simulated energies after adopting error mitigation techniques. The spin multiplicities in the bonding and dissociation regions could be clearly distinguished even in the case of a small number of shots. The results of this study suggest that quantum computing can be a powerful tool for the analysis of the chemical reactions of systems for which the spin multiplicity of the ground state and variations in this parameter are not known in advance.
We study the nature of the ergodicity-breaking "quantum many-body scar" states that appear in the PXP model describing constrained Rabi oscillations. For a wide class of bipartite lattices of Rydberg atoms, we reveal that the nearly energy-equidistant tower of these states arises from the Hamiltonian's close proximity to a generalized projector-embedding form, a structure common to many models hosting quantum many-body scars. We construct a non-Hermitian, but strictly local extension of the PXP model hosting exact quantum scars, and show how various Hermitian scar-stabilizing extensions from the literature can be naturally understood within this framework. The exact scar states are obtained analytically as large spin states of explicitly constructed pseudospins. The quasi-periodic motion ensuing from the Néel state is finally shown to be the projection onto the Rydberg-constrained subspace of the precession of the large pseudospin.
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells, albeit its notorious difficulty by both experiments and theories. The best theoretical way so far to analyze photochemical reactions at the level of ab initio electronic structure is the state-averaged multi-configurational self-consistent field (SA-MCSCF) method. However, the exponential computational cost of classical computers with the increasing number of molecular orbitals hinders applications of SA-MCSCF for large systems we are interested in. Utilizing quantum computers was recently proposed as a promising approach to overcome such computational cost, dubbed as state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE). Here we extend a theory of SA-OO-VQE so that analytical gradients of energy can be evaluated by standard techniques that are feasible with near-term quantum computers. The analytical gradients, known only for the state-specific OO-VQE in previous studies, allow us to determine various characteristics of photochemical reactions such as the conical intersection (CI) points. We perform a proof-of-principle calculation of our methods by applying it to the photochemical cis-trans isomerization of 1,3,3,3-tetrafluoropropene. Numerical simulations of quantum circuits and measurements can correctly capture the photochemical reaction pathway of this model system, including the CI points. Our results illustrate the possibility of leveraging quantum computers for studying photochemical reactions.