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Reducing circuit depth is essential for implementing quantum simulations of electronic structure on near-term quantum devices. In this work, we propose a variational quantum eigensolver (VQE) based perturbation theory algorithm to…
Quantum computing presents a promising path toward precise quantum chemical simulations, particularly for systems that challenge classical methods. This work investigates the performance of the Variational Quantum Eigensolver (VQE) in…
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we…
Although the simulation of quantum chemistry is one of the most anticipated applications of quantum computing, the scaling of known upper bounds on the complexity of these algorithms is daunting. Prior work has bounded errors due to…
In this work, we introduce a correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations through a treatment that is correct through fifth-order in…
The time evolution operator plays a crucial role in the precise computation of chemical experiments on quantum computers and holds immense promise for advancing the fields of physical and computer sciences, with applications spanning…
The recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ans\"atze prompted us to investigate the classical approach of…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
We propose a variational alternative to the Trotter-Suzuki decomposition that provides greater control over errors while preserving the unitary structure of time evolution. The variational parameters in our ansatz are derived from a global…
Unitary Coupled Cluster (UCC) approaches are an appealing route to utilising quantum hardware to perform quantum chemistry calculations, as quantum computers can in principle perform UCC calculations in a polynomially scaling fashion, as…
The adaptive derivative-assembled pseudo-trotter variational quantum eigensolver (ADAPT-VQE) is a promising hybrid quantum-classical algorithm for molecular ground state energy calculation, yet its practical scalability is hampered by…
The adaptive derivative-assembled problem-tailored variational quantum eigensolver (ADAPT-VQE) is one of the most widely used algorithms for electronic structure calculations in quantum computers. It adaptively selects operators based on…
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…
We propose an efficient ${\cal O}(N^2)$-parameter ansatz that consists of a sequence of exponential operators, each of which is a unitary variant of Neuscamman's cluster Jastrow operator. The ansatz can also be derived as a decomposition of…
Variational quantum algorithms are a promising hybrid framework for solving chemistry and physics problems with broad applicability to optimization as well. They are particularly well suited for noisy intermediate scale quantum (NISQ)…
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…
Solving molecular energy levels via the Variational Quantum Eigensolver (VQE) algorithm represents one of the most promising applications for demonstrating practically meaningful quantum advantage in the noisy intermediate-scale quantum…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
The hardware requirements of useful quantum algorithms remain unmet by the quantum computers available today. Because it was designed to soften these requirements, the Variational Quantum Eigensolver (VQE) has gained popularity as a…
We describe a compilation strategy for Variational Quantum Eigensolver (VQE) algorithms which use the Unitary Coupled Cluster (UCC) ansatz, designed to reduce circuit depth and gate count. This is achieved by partitioning Pauli exponential…