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To effectively implement quantum algorithms on noisy intermediate-scale quantum (NISQ) processors is a central task in modern quantum technology. NISQ processors feature tens to a few hundreds of noisy qubits with limited coherence times and gate operations with errors, so NISQ algorithms naturally require employing circuits of short lengths via quantum compilation. Here, we develop a reinforcement learning (RL)-based quantum compiler for a superconducting processor and demonstrate its capability of discovering novel and hardware-amenable circuits with short lengths. We show that for the three-qubit quantum Fourier transformation, a compiled circuit using only seven CZ gates with unity circuit fidelity can be achieved. The compiler is also able to find optimal circuits under device topological constraints, with lengths considerably shorter than those by the conventional method. Our study exemplifies the codesign of the software with hardware for efficient quantum compilation, offering valuable insights for the advancement of RL-based compilers.

Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy intermediate-scale quantum (NISQ) devices. In this protocol, we combine an correlation energy-based active orbital selection, an effective Hamiltonian from the driven similarity renormalization group (DSRG) method, and a noise-resilient wavefunction ansatz. Such a combination gives a quantum resource-efficient way to accurately simulate chemical systems. The power of this protocol is demonstrated by numerical results for systems with up to tens of atoms. Modeling of a Diels-Alder (DA) reaction is also performed on a cloud-based superconducting quantum computer. These results represent an important step forward in realizing quantum utility in the NISQ era.

Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger equation within the active space on classical computers. While quantum computing offers a potential solution, its feasibility in studying CIs, particularly on real quantum hardware, remains largely unexplored. Here, we present the first successful realization of a hybrid quantum-classical state-average complete active space self-consistent field method based on the variational quantum eigensolver (VQE-SA-CASSCF) on a superconducting quantum processor. This approach is applied to investigate CIs in two prototypical systems - ethylene (C2H4) and triatomic hydrogen (H3). We illustrate that VQE-SA-CASSCF, coupled with ongoing hardware and algorithmic enhancements, can lead to a correct description of CIs on existing quantum devices. These results lay the groundwork for exploring the potential of quantum computing to study CIs in more complex systems in the future., Comment: This paper includes 18 pages, 11 figures and 91 references. This paper has not been submitted to any other journals

Noise in quantum information processing poses a significant obstacle to achieving precise results. Quantum error mitigation techniques are crucial for improving the accuracy of experimental expectation values in this process. In the experiments, it is commonly observed that some measured events violate certain principles, such as symmetry constraints. These events can be considered junk information and should be discarded in a post-selection process. In this work, we introduce a quantum error mitigation method named Self-Trained Quantum Noise Filter (SQNF), which leverages the junk information to differentiate errors from the experimental population distributions, thereby aiming to approximate the error-free distribution. Our numerical results demonstrate that the proposed method can significantly reduce the infidelity of population distributions compared to the traditional post-selection method. Notably, the infidelity reduction is achieved without additional experimental resource consumption. Our method is scalable and applicable to multi-qubit computing systems.

Quantum computation architecture based on $d$-level systems, or qudits, has attracted considerable attention recently due to their enlarged Hilbert space. Extensive theoretical and experimental studies have addressed aspects of algorithms and benchmarking techniques for qudit-based quantum computation and quantum information processing. Here, we report a physical realization of qudit with upto 4 embedded levels in a superconducting transmon, demonstrating high-fidelity initialization, manipulation, and simultaneous multi-level readout. In addition to constructing SU($d$) operations and benchmarking protocols for quantum state tomography, quantum process tomography, and randomized benchmarking etc, we experimentally carry out these operations for $d=3$ and $d=4$. Moreover, we perform prototypical quantum algorithms and observe outcomes consistent with expectations. Our work will hopefully stimulate further research interest in developing manipulation protocols and efficient applications for quantum processors with qudits., Comment: Submitted to the Physical Review X; Received 19 October 2022; accepted 3 April 2023

Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical computers. While quantum computers hold the promise to solve this problem more efficiently in the long run, existing quantum algorithms requiring deep quantum circuits are infeasible for near-term noisy quantum processors. Here, we introduce a pragmatic variational quantum response (VQR) algorithm for response properties, which circumvents the need for deep quantum circuits. Using this algorithm, we report the first simulation of linear response properties of molecules including dynamic polarizabilities and absorption spectra on a superconducting quantum processor. Our results indicate that a large class of important dynamical properties such as Green's functions are within the reach of near-term quantum hardware using this algorithm in combination with suitable error mitigation techniques., Comment: 22 pages, 4 figures

Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical simulation techniques in quantum chemistry are hampered by the exponential growth of the many-electron Hilbert space as the system size increases. In this work, we propose an algorithm for computing linear and nonlinear molecular response properties on quantum computers, by first reformulating the target property into a symmetric expression more suitable for quantum computation via introducing a set of auxiliary quantum states, and then determining these auxiliary states via solving the corresponding linear systems of equations on quantum computers. On one hand, we prove that using the quantum linear system algorithm [Harrow et al., Phys. Rev. Lett. 103, 150502 (2009)] as a subroutine the proposed algorithm scales only polynomially in the system size instead of the dimension of the exponentially large Hilbert space, and hence achieves an exponential speedup over existing classical algorithms. On the other hand, we introduce a variational hybrid quantum-classical variant of the proposed algorithm, which is more practical for near-term quantum devices., Comment: 7 pages