Related papers: Quantum Chemistry Calculations using Energy Deriva…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
A programmable quantum device that has a large number of qubits without fault-tolerance has emerged recently. Variational Quantum Eigensolver (VQE) is one of the most promising ways to utilize the computational power of such devices to…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for current and near-term quantum devices. Despite its initial success, there is a lack of understanding involving several of its key aspects. There…
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…
Variational quantum eigensolver~(VQE) typically optimizes variational parameters in a quantum circuit to prepare eigenstates for a quantum system. Its applications to many problems may involve a group of Hamiltonians, e.g., Hamiltonian of a…
Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite lifetime. Hybrid algorithms leveraging classical resources have demonstrated promising initial results…
We present a hardware-validated reference dataset for variational ground-state energy calculations of the hydrogen molecule H\(_2\) on several IBM Quantum processors available in 2026. Using a standardized workflow, we benchmark the impact…
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,…
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
This work studies the variational quantum eigensolver algorithm, designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. Methods of reducing the number of required qubit…
We develop an extension of the variational quantum eigensolver (VQE) algorithm - multistate, contracted VQE (MC-VQE) - that allows for the efficient computation of the transition energies between the ground state and several low-lying…
Hybrid quantum-classical algorithms have been proposed as a potentially viable application of quantum computers. A particular example - the variational quantum eigensolver, or VQE - is designed to determine a global minimum in an energy…
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…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired…
The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues and eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum algorithms such…
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 algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
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…