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We present an efficient method for construction of a fully anti-commutative set of Pauli generators (elements of the Pauli group) from a commutative set of operators that are composed exclusively from Pauli $\hat x_i$ operators (purely X…
The variational quantum eigensolver (VQE) has emerged as one of the most promising near-term quantum algorithms that can be used to simulate many-body systems such as molecular electronic structures. Serving as an attractive ansatz in the…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Assemblies of strongly interacting fermions, whether in a condensed-matter or a quantum chemistry context, range amongst the most promising candidate systems for which quantum computing platforms could provide an advantage. Near-term…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
Scaling quantum computers, i.e., quantum processing units (QPUs) to enable the execution of large quantum circuits is a major challenge, especially for applications that should provide a quantum advantage over classical algorithms. One…
Mutually unbiased bases (MUBs) play a crucial role in numerous applications within quantum information science, such as quantum state tomography, error correction, entanglement detection, and quantum cryptography. Utilizing \(2^n + 1\) MUB…
Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on hybrid…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical technique that leverages noisy intermediate scale quantum (NISQ) hardware to obtain the minimum eigenvalue of a model Hamiltonian. VQE has so far been used to simulate…
Combinatorial optimization on near-term quantum devices is a promising path to demonstrating quantum advantage. However, the capabilities of these devices are constrained by high noise or error rates. In this paper, we propose an iterative…
In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Great efforts have been dedicated in recent years to explore practical applications for noisy intermediate-scale quantum (NISQ) computers, which is a fundamental and challenging problem in quantum computing. As one of the most promising…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
Scalable quantum-classical embedding is essential for chemically meaningful simulations on near-term NISQ hardware. Using QDFT, we show systematic recovery of correlation energy relative to the DFT baseline, benchmarked against CCSD in a…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
The Adaptive Derivative-Assembled Pseudo-Trotter Variational Quantum Eigensolver (ADAPT-VQE) has emerged as a pivotal promising approach for electronic structure challenges in quantum chemistry with noisy quantum devices. Nevertheless, to…
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…
Entanglement is a fundamental feature of quantum mechanics and a key resource for quantum information processing. Among multipartite entangled states, Dicke states $|D_n^k\rangle$ are distinguished by their permutation symmetry, which…