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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…
To understand the properties and interactions of materials, and determining the ground state energies is one of the important challenges in quantum chemistry, materials science, and quantum mechanics, where quantum computing can play an…
In the emergent realm of quantum computing, the Variational Quantum Eigensolver (VQE) stands out as a promising algorithm for solving complex quantum problems, especially in the noisy intermediate-scale quantum (NISQ) era. However, the…
Quantum chemistry is envisioned as an early and disruptive application for quantum computers. Yet, closer scrutiny of the proposed algorithms shows that there are considerable difficulties along the way. Here, we propose two criteria for…
We find the ground-state energy of the Ising model using the Cascaded Variational Quantum Eigensolver (CVQE) algorithm with the Guided-Sampling Ansatz (GSA) using up to 63 qubits on a quantum computer. We study a heavy-hex lattice to match…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
The Variational Quantum Eigensolver (VQE), as a hybrid quantum-classical algorithm, is an important tool for effective quantum computing in the current noisy intermediate-scale quantum (NISQ) era. However, the traditional hardware-efficient…
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…
Quantum spin systems may offer the first opportunities for beyond-classical quantum computations of scientific interest. While general quantum simulation algorithms likely require error-corrected qubits, there may be applications of…
Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical applicability is, however, limited by the quantity of numerical…
Variational quantum eigensolver (VQE), which attracts attention as a promising application of noisy intermediate-scale quantum devices, finds a ground state of a given Hamiltonian by variationally optimizing the parameters of quantum…
Solving interacting multi-particle systems is a central challenge in quantum chemistry and condensed matter physics. In this work, we investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules…
In the field of quantum chemistry, the variational quantum eigensolver (VQE) has emerged as a highly promising approach to determine molecular energies and properties within the noisy intermediate-scale quantum (NISQ) era. The central…
Great efforts have been dedicated in recent years to explore practical applications for noisy intermediate-scale quantum (NISQ) computers, which is a fundamental and challenging problem in quantum computing. As one of the most promising…
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…
We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…
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 quantum-classical hybrid Variational Quantum Eigensolver (VQE) algorithm is recognized to be the most suitable approach to obtain ground state energies of quantum many-body systems in the noisy intermediate scale quantum era. In this…
We use the Variational Quantum Eigensolver (VQE) as implemented in the Qiskit software package to compute the ground state energy of small molecules derived from water, H$_2$O, and hydrogen cyanide, HCN. The work aims to benchmark…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…