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Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
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…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
In recent years, the Variational Quantum Eigensolver (VQE) has emerged as one of the most popular algorithms for solving the electronic structure problem on near-term quantum computers. The utility of VQE is often hindered by the…
The Variational Quantum Eigensolver (VQE) is a promising quantum algorithm for applications in chemistry within the Noisy Intermediate-Scale Quantum (NISQ) era. The ability for a quantum computer to simulate electronic structures with high…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
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…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state…
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…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
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…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for noisy intermediate-scale quantum (NISQ) computers. It is promising for quantum chemical calculations (QCC) because it can calculate the ground-state…
Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has…
The Variational Quantum Eigensolver (VQE) is a promising algorithm for quantum computing applications in chemistry and materials science, particularly in addressing the limitations of classical methods for complex systems. This study…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…