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Register a new userRobust determination of molecular spectra on a quantum processor
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Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite lifetime. Hybrid algorithms leveraging classical resources have demonstrated promising initial results in the efficient calculation of Hamiltonian ground states--an important eigenvalue problem in the physical sciences that is often classically intractable. In these protocols, a Hamiltonian is parsed and evaluated term-wise with a shallow quantum circuit, and the resulting energy minimized using classical resources. This reduces the number of consecutive logical operations that must be performed on the quantum hardware before the onset of decoherence. We demonstrate a complete implementation of the Variational Quantum Eigensolver (VQE), augmented with a novel Quantum Subspace Expansion, to calculate the complete energy spectrum of the H2 molecule with near chemical accuracy. The QSE also enables the mitigation of incoherent errors, potentially allowing the implementation of larger-scale algorithms without complex quantum error correction techniques.
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The efficient simulation of quantum systems is a primary motivating factor for developing controllable quantum machines. For addressing systems with underlying bosonic structure, it is advantageous to utilize a naturally bosonic platform. Optical photons passing through linear networks may be configured to perform quantum simulation tasks, but the efficient preparation and detection of multiphoton quantum states of light in linear optical systems are challenging. Here, we experimentally implement a boson sampling protocol for simulating molecular vibronic spectra [Nature Photonics $textbf{9}$, 615 (2015)] in a two-mode superconducting device. In addition to enacting the requisite set of Gaussian operations across both modes, we fulfill the scalability requirement by demonstrating, for the first time in any platform, a high-fidelity single-shot photon number resolving detection scheme capable of resolving up to 15 photons per mode. Furthermore, we exercise the capability of synthesizing non-Gaussian input states to simulate spectra of molecular ensembles in vibrational excited states. We show the re-programmability of our implementation by extracting the spectra of photoelectron processes in H$_2$O, O$_3$, NO$_2$, and SO$_2$. The capabilities highlighted in this work establish the superconducting architecture as a promising platform for bosonic simulations, and by combining them with tools such as Kerr interactions and engineered dissipation, enable the simulation of a wider class of bosonic systems.
The computation of molecular excitation energies is essential for predicting photo-induced reactions of chemical and technological interest. While the classical computing resources needed for this task scale poorly, quantum algorithms emerge as promising alternatives. In particular, the extension of the variational quantum eigensolver algorithm to the computation of the excitation energies is an attractive option. However, there is currently a lack of such algorithms for correlated molecular systems that is amenable to near-term, noisy hardware. In this work, we propose an extension of the well-established classical equation of motion approach to a quantum algorithm for the calculation of molecular excitation energies on noisy quantum computers. In particular, we demonstrate the efficiency of this approach in the calculation of the excitation energies of the LiH molecule on an IBM Quantum computer.
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing hardware have been limited to quantum simulators. In this paper, a new methodology is presented to calculate the vibrational spectrum of a molecule on a quantum annealer. The key idea of the method is a mapping of the ground state variational problem onto an Ising or quadratic unconstrained binary optimization (QUBO) problem by expressing the expansion coefficients using spins or qubits. The algorithm is general and represents a new revolutionary approach for solving the real symmetric eigenvalue problem on a quantum annealer. The method is applied to two chemically important molecules: O$_2$ (oxygen) and O$_3$ (ozone). The lowest two vibrational states of these molecules are computed using both a hardware quantum annealer and a software based classical annealer.
Quantum algorithms for Noisy Intermediate-Scale Quantum (NISQ) machines have recently emerged as new promising routes towards demonstrating near-term quantum advantage (or supremacy) over classical systems. In these systems samples are typically drawn from probability distributions which --- under plausible complexity-theoretic conjectures --- cannot be efficiently generated classically. Rather than first define a physical system and then determine computational features of the output state, we ask the converse question: given direct access to the quantum state, what features of the generating system can we efficiently learn? In this work we introduce the Variational Quantum Unsampling (VQU) protocol, a nonlinear quantum neural network approach for verification and inference of near-term quantum circuits outputs. In our approach one can variationally train a quantum operation to unravel the action of an unknown unitary on a known input state; essentially learning the inverse of the black-box quantum dynamics. While the principle of our approach is platform independent, its implementation will depend on the unique architecture of a specific quantum processor. Here, we experimentally demonstrate the VQU protocol on a quantum photonic processor. Alongside quantum verification, our protocol has broad applications; including optimal quantum measurement and tomography, quantum sensing and imaging, and ansatz validation.
Solving finite-temperature properties of quantum many-body systems is generally challenging to classical computers due to their high computational complexities. In this article, we present experiments to demonstrate a hybrid quantum-classical simulation of thermal quantum states. By combining a classical probabilistic model and a 5-qubit programmable superconducting quantum processor, we prepare Gibbs states and excited states of Heisenberg XY and XXZ models with high fidelity and compute thermal properties including the variational free energy, energy, and entropy with a small statistical error. Our approach combines the advantage of classical probabilistic models for sampling and quantum co-processors for unitary transformations. We show that the approach is scalable in the number of qubits, and has a self-verifiable feature, revealing its potentials in solving large-scale quantum statistical mechanics problems on near-term intermediate-scale quantum computers.
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