Quantum computing technologies are making steady progress. This has opened new
opportunities for tackling problems whose complexity prevents their description on classical …

This Perspective focuses on the several overlaps between quantum algorithms and Monte
Carlo methods in the domains of physics and chemistry. We will analyze the challenges and …

We propose a computational protocol for quantum simulations of fermionic Hamiltonians on
a quantum computer, enabling calculations on spin defect systems which were previously …

Solving the electronic structure problem of molecules and solids to high accuracy is a major
challenge in quantum chemistry and condensed matter physics. The rapid emergence and …

Full configuration interaction (FCI) can provide an exact molecular ground-state energy
within a given basis set and serve as a benchmark for approximate methods in quantum …

Quantum computing has shown great potential in various quantum chemical applications
such as drug discovery, material design, and catalyst optimization. Although significant …

Computations of chemical systems' equilibrium properties and non-equilibrium dynamics
have been suspected of being a" killer app" for quantum computers. This review highlights …

Introducing an active space approximation is inevitable for the quantum computations of
chemical systems. However, this approximation ignores the electron correlations related to …

Quantum computing (QC) represents a paradigm shift in computational power, offering
unique capabilities for addressing complex problems that are infeasible for classical …

Variational quantum eigensolver (VQE) has emerged as a promising method for
investigating ground state properties in quantum chemistry, materials science, and …