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We propose the simulation of quantum-optical systems in the ultrastrong-coupling regime using a variational quantum algorithm. More precisely, we introduce a short-depth variational form to prepare the groundstate of the multimode Dicke…
We present a relativistic quantum simulation framework for modeling hydrogen sulfide (H2S) decomposition relevant to hydrogen energy applications. The approach integrates Dirac-Coulomb relativistic quantum chemistry with the variational…
Subspace diagonalisation methods have appeared recently as promising means to access the ground state and some excited states of molecular Hamiltonians by classically diagonalising small matrices, whose elements can be efficiently obtained…
The determination of ground state properties of quantum systems is a fundamental problem in physics and chemistry, and is considered a key application of quantum computers. A common approach is to prepare a trial ground state on the quantum…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
We introduce a novel hybrid quantum-classical algorithm for the near-term computation of expectation values in quantum systems at finite temperatures. This is based on two stages: on the first one, a mixed state approximating a fiducial…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Variational Quantum Eigensolver (VQE) provides a lucrative platform to determine molecular energetics in near-term quantum devices. While the VQE is traditionally tailored to determine the ground state wavefunction with the underlying…
Estimating the ground-state energy of a quantum system is one of the most promising applications for quantum algorithms. Here we propose a variational quantum eigensolver (VQE) \emph{Ansatz} for finding ground state configuration…
The variational quantum eigensolver (VQE) is an attracting possible application of near-term quantum computers. Originally, the aim of the VQE is to find a ground state for a given specific Hamiltonian. It is achieved by minimizing the…
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key application area for these devices, and therefore serves as an…
Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
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,…
The Variational Quantum Eigensolver (VQE) algorithm, as applied to finding the ground state of a Hamiltonian, is particularly well-suited for deployment on noisy intermediate-scale quantum (NISQ) devices. Here we utilize the VQE algorithm…
Variational quantum eigensolvers offer a small-scale testbed to demonstrate the performance of error mitigation techniques with low experimental overhead. We present successful error mitigation by applying the recently proposed symmetry…
Molecular quantum-dot Cellular Automata (QCA) may provide low-power, high-speed computational hardware for processing classical information. Simulation and modeling play an important role in the design of QCA circuits because fully-coherent…