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We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and systematically improvable unitary coupled-cluster wavefunction…
Quantum simulations are bound to be one of the main applications of near-term quantum computers. Quantum chemistry and condensed matter physics are expected to benefit from these technological developments. Several quantum simulation…
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…
Quantum systems have historically been formidable to simulate using classical computational methods, particularly as the system size grows. In recent years, advancements in quantum computing technology have offered new opportunities for…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
Quantum computation represents a revolutionary approach for solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large…
The cluster state model for quantum computation [Phys. Rev. Lett. 86, 5188] outlines a scheme that allows one to use measurement on a large set of entangled quantum systems in what is known as a cluster state to undertake quantum…
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…
The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenvalues and eigenvectors of a given Hamiltonian on noisy intermediate-scale quantum (NISQ) devices. A particular application is to obtain ground…
The variational quantum eigensolver is one of the most promising approaches for performing chemistry simulations using noisy intermediate-scale quantum (NISQ) processors. The efficiency of this algorithm depends crucially on the ability to…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…
We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $NH_4^+$, $CH_4$, $NH_{3}$, $H_3O^+$, $H{_2}O$, $BeH_{2}$, $LiH$, $OH^-$, $HF$, $HeH^+$, $H_2$), obtained by implementing the Unitary Coupled Cluster method…
We propose a method for the implementation of one-way quantum computing in superconducting circuits. Measurement-based quantum computing is a universal quantum computation paradigm in which an initial cluster-state provides the quantum…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We extend Quantum Computing Quantum Monte Carlo (QCQMC) beyond ground-state energy estimation by systematically constructing the quantum circuits used for state preparation. Replacing the original Variational Quantum Eigensolver (VQE)…
Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state like…
The variational quantum eigensolver (VQE) is currently the flagship algorithm for solving electronic structure problems on near-term quantum computers. This hybrid quantum/classical algorithm involves implementing a sequence of…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…