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Register a new userAnalog quantum simulation of chemical dynamics
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Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer approximation further complicates the problem by entangling nuclear and electronic degrees of freedom. Here, we show that analog quantum simulators can efficiently simulate molecular dynamics using commonly available bosonic modes to represent molecular vibrations. Our approach can be implemented in any device with a qudit controllably coupled to bosonic oscillators and with quantum hardware resources that scale linearly with molecular size, and offers significant resource savings compared to digital quantum simulation algorithms. Advantages of our approach include a time resolution orders of magnitude better than ultrafast spectroscopy, the ability to simulate large molecules with limited hardware using a Suzuki-Trotter expansion, and the ability to implement realistic system-bath interactions with only one additional interaction per mode. Our approach can be implemented with current technology; e.g., the conical intersection in pyrazine can be simulated using a single trapped ion. Therefore, we expect our method will enable classically intractable chemical dynamics simulations in the near term.
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In this work, we present a linear optical implementation for analog quantum simulation of molecular vibronic spectra, incorporating the non-Condon scattering operation with a quadratically small truncation error. Thus far, analog and digital quantum algorithms for achieving quantum speedup have been suggested only in the Condon regime, which refers to a transition dipole moment that is independent of nuclear coordinates. For analog quantum optical simulation beyond the Condon regime (i.e., non-Condon transitions) the resulting non-unitary scattering operations must be handled appropriately in a linear optical network. In this paper, we consider the first and second-order Herzberg-Teller expansions of the transition dipole moment operator for the non-Condon effect, for implementation on linear optical quantum hardware. We believe the method opens a new way to approximate arbitrary non-unitary operations in analog and digital quantum simulations. We report in-silico simulations of the vibronic spectra for naphthalene, phenanthrene, and benzene to support our findings.
Analog quantum simulators (AQS) will likely be the first nontrivial application of quantum technology for predictive simulation. However, there remain questions regarding the degree of confidence that can be placed in the results of AQS since they do not naturally incorporate error correction. Specifically, how do we know whether an analog simulation of a quantum model will produce predictions that agree with the ideal model in the presence of inevitable imperfections? At the same time, there is a widely held expectation that certain quantum simulation questions will be robust to errors and perturbations in the underlying hardware. Resolving these two points of view is a critical step in making the most of this promising technology. In this work we formalize the notion of AQS reliability by determining sensitivity of AQS outputs to underlying parameters, and formulate conditions for robust simulation. Our approach naturally reveals the importance of model symmetries in dictating the robust properties. To demonstrate the approach, we characterize the robust features of a variety of quantum many-body models.
Simulating quantum many-body systems is a highly demanding task since the required resources grow exponentially with the dimension of the system. In the case of fermionic systems, this is even harder since nonlocal interactions emerge due to the antisymmetric character of the fermionic wave function. Here, we introduce a digital-analog quantum algorithm to simulate a wide class of fermionic Hamiltonians including the paradigmatic Fermi-Hubbard model. These digital-analog methods allow quantum algorithms to run beyond digit
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen using two distinct quantum algorithms. First, we experimentally execute the unitary coupled cluster method using the variational quantum eigensolver. Our efficient implementation predicts the correct dissociation energy to within chemical accuracy of the numerically exact result. Second, we experimentally demonstrate the canonical quantum algorithm for chemistry, which consists of Trotterization and quantum phase estimation. We compare the experimental performance of these approaches to show clear evidence that the variational quantum eigensolver is robust to certain errors. This error tolerance inspires hope that variational quantum simulations of classically intractable molecules may be viable in the near future.
In recent years, there has been a significant progress in the development of digital quantum processors. The state-of-the-art quantum devices are imperfect, and fully-algorithmic fault-tolerant quantum computing is a matter of future. Until technology develops to the state with practical error correction, computational approaches other than the standard digital one can be used to avoid execution of the most noisy quantum operations. We demonstrate how a hybrid digital-analog approach allows simulating dynamics of a transverse-field Ising model without standard two-qubit gates, which are currently one of the most problematic building blocks of quantum circuits. We use qubit-qubit crosstalks (couplings) of IBM superconducting quantum processors to simulate Trotterized dynamics of spin clusters and then we compare the obtained results with the results of conventional digital computation based on two-qubit gates from the universal set. The comparison shows that digital-analog approach significantly outperforms standard digital approach for this simulation problem, despite of the fact that crosstalks in IBM quantum processors are small. We argue that the efficiency of digital-analog quantum computing can be improved with the help of more specialized processors, so that they can be used to efficiently implement other quantum algorithms. This indicates the prospect of a digital-to-analog strategy for near-term noisy intermediate-scale quantum computers.
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