Related papers: Molecular Excited State Calculations with Adaptive…
Calculations of molecular spectral properties, like photodissociation rates and absorption bands, rely on knowledge of the excited state energies of the molecule of interest. Protocols based on the variational quantum eigensolver (VQE) are…
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is…
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…
The ground and excited state calculations at key geometries, such as the Frank-Condon (FC) and the conical intersection (CI) geometries, are essential for understanding photophysical properties. To compute these geometries on noisy…
Within the evolving domain of quantum computational chemistry, the Variational Quantum Eigensolver (VQE) has been developed to explore not only the ground state but also the excited states of molecules. In this study, we compare the…
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.…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
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 widely regarded as a promising algorithm for calculating ground states of quantum systems that are intractable for classical computers. This promise is typically motivated by the hope of…
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…
The prediction of electronic structure for strongly correlated molecules represents a promising application for near-term quantum computers. Significant attention has been paid to ground state wavefunctions, but excited states of molecules…
Variational Quantum Algorithms (VQAs) are iterative algorithms suited to implementation on current-era quantum devices. VQAs employ classical optimization to minimize cost functions evaluated on quantum circuits. However, the extent to…
The Adaptive Derivative-Assembled Pseudo-Trotter Variational Quantum Eigensolver (ADAPT-VQE) has emerged as a pivotal promising approach for electronic structure challenges in quantum chemistry with noisy quantum devices. Nevertheless, to…
Molecular simulations with the variational quantum eigensolver (VQE) are a promising application for emerging noisy intermediate-scale quantum computers. Constructing accurate molecular ans\"atze that are easy to optimize and implemented by…
The variational quantum eigensolver (VQE), a variational algorithm to obtain an approximated ground state of a given Hamiltonian, is an appealing application of near-term quantum computers. The original work [A. Peruzzo et al.; \textit{Nat.…
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…
Highly excited states of quantum many-body systems are central objects in the study of quantum dynamics and thermalization that challenge classical computational methods due to their volume-law entanglement content. In this work, we explore…
The variational quantum eigensolver (VQE) remains one of the most popular near-term quantum algorithms for solving the electronic structure problem. Yet, for its practicality, the main challenge to overcome is improving the quantum…
Determining the spectrum and wave functions of excited states of a system is crucial in quantum physics and chemistry. Low-depth quantum algorithms, such as the Variational Quantum Eigensolver (VQE) and its variants, can be used to…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…