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We introduce the Cyclic Variational Quantum Eigensolver (CVQE), a hardware-efficient framework for accurate ground-state quantum simulation on noisy intermediate-scale quantum (NISQ) devices. CVQE departs from conventional VQE by…
Quantum Chemistry (QC) is one of the most promising applications of Quantum Computing. However, present quantum processing units (QPUs) are still subject to large errors. Therefore, noisy intermediate-scale quantum (NISQ) hardware is…
We describe the contextual subspace variational quantum eigensolver (CS-VQE), a hybrid quantum-classical algorithm for approximating the ground state energy of a Hamiltonian. The approximation to the ground state energy is obtained as the…
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…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
The VQE algorithm has turned out to be quite expensive to run given the way we currently access quantum processors (i.e. over the cloud). In order to alleviate this issue, we introduce Quantum Sampling Regression (QSR), an alternative…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Variational quantum eigensolvers (VQEs) combine classical optimization with efficient cost function evaluations on quantum computers. We propose a new approach to VQEs using the principles of measurement-based quantum computation. This…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…
We present a distributed algorithm and implementation of the variational quantum eigensolver (VQE), termed distributed VQE (DVQE). DVQE, provided as an open-source Python package, enables the execution of parameterized quantum circuits…
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…
Quantum computing is gaining attention as a new approach for solving complex problems in many scientific fields. In atmospheric and oceanic sciences, it may help reduce computational costs of simulating large and nonlinear systems. However,…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to naturally encode and solve electronic structure problems.…
Quantum chemistry and materials is one of the most promising applications of quantum computing. Yet much work is still to be done in matching industry-relevant problems in these areas with quantum algorithms that can solve them. Most…
Quantum computing offers a potential for algorithmic speedups for applications, such as large-scale simulations in chemistry and physics. However, these speedups must yield results that are sufficiently accurate to predict realistic…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. However, such a simple task as computing the electronic energy…
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work,…
Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…