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Compiling quantum algorithms for near-term quantum computers (accounting for connectivity and native gate alphabets) is a major challenge that has received significant attention both by industry and academia. Avoiding the exponential…
A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading…
Variational quantum algorithms are of special importance in the research on quantum computing applications because of their applicability to current Noisy Intermediate-Scale Quantum (NISQ) devices. The main building blocks of these…
Advances in quantum computation for electronic structure, and particularly heuristic quantum algorithms, create an ongoing need to characterize the performance and limitations of these methods. Here we discuss some potential pitfalls…
Accurate modeling of surface catalytic processes often requires methods capable of describing strong correlation, charge transfer, and multiple closely lying electronic states. While density functional theory remains widely used, its…
In this study, we employ the variational quantum eigensolver algorithm with a multireference unitary coupled cluster ansatz to report the ground state energy of the BeH2 molecule in a geometry where strong correlation effects are…
Fault-tolerant quantum computation (FTQC) is essential to implement quantum algorithms in a noise-resilient way, and thus to enjoy advantages of quantum computers even with presence of noise. In FTQC, a quantum circuit is decomposed into…
Gradient-based optimization is a key ingredient of variational quantum algorithms, with applications ranging from quantum machine learning to quantum chemistry and simulation. The parameter-shift rule provides a hardware-friendly method for…
We present a new hybrid quantum-classical algorithm for optimizing unitary coupled-cluster (UCC) wave functions deemed the projective quantum eigensolver (PQE), amenable to near-term noisy quantum hardware. Contrary to variational quantum…
Cumulative probability models (CPMs) are a robust alternative to linear models for continuous outcomes. However, they are not feasible for very large datasets due to elevated running time and memory usage, which depend on the sample size,…
We present a new method for state preparation using the Unitary Vibrational Coupled-Cluster (UVCC) technique. Our approach utilizes redundancies in the Hilbert space in the direct mapping of vibrational modes into qubits. By eliminating…
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This paper examines the synergistic utilization…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
In order to answer the problem of Quantum Phase Estimation Algorithm been not suitable for NISQ devices, and allows one to outperform classical computers, Variational Quantum Algorithms (VQAs) were designed. Our subject of interest is the…
Dissipation engineering has attracted growing interest as an approach to controlling open quantum systems through engineered system-environment interactions. Standard variational quantum circuits are usually built from unitary operations…
Variational quantum circuits characterise the state of a quantum system through the use of parameters that are optimised using classical optimisation procedures that typically rely on gradient information. The circuit-execution complexity…
Whether parameterized quantum circuits (PQCs) can be systematically constructed to be both trainable and expressive remains an open question. Highly expressive PQCs often exhibit barren plateaus, while several trainable alternatives admit…
Variational quantum algorithms are promising applications of noisy intermediate-scale quantum (NISQ) computers. These algorithms consist of a number of separate prepare-and-measure experiments that estimate terms in a Hamiltonian. The…
Circuit depth reduction is of critical importance for quantum chemistry simulations on current and near term quantum computers. This issue is tackled by introducing a chemically aware strategy for the Unitary Coupled Cluster ansatz. The…
Variational quantum eigensolver (VQE) for electronic structure calculations is believed to be one major potential application of near term quantum computing. Among all proposed VQE algorithms, the unitary coupled cluster singles and doubles…