Related papers: State-Averaged Quantum Algorithms for Multiconfigu…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
Quantum simulation, one of the most promising applications of a quantum computer, is currently being explored intensely using the variational quantum eigensolver. The feasibility and performance of this algorithm depend critically on the…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
The electronic structure problem is one of the main problems in modern theoretical chemistry. While there are many already-established methods both for the problem itself and its applications like semi-classical or quantum dynamics, it…
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells, albeit its notorious difficulty by both experiments and…
Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational…
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…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
Quantum simulation can help us study poorly understood topics such as high-temperature superconductivity and drug design. However, existing quantum simulation algorithms for current quantum computers often have drawbacks that impede their…
The phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) method is a stochastic imaginary-time projection technique for computing ground-state properties of strongly correlated quantum systems, with accuracy that depends critically on…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…
The unitary cluster Jastrow (UCJ) ansatz and its variant known as local UCJ (LUCJ) are promising choices for variational quantum algorithms for chemistry due to their combination of physical motivation and hardware efficiency. The…
We develop and implement a novel pulse-based ansatz, which we call PANSATZ, for more efficient and accurate implementations of variational quantum algorithms (VQAs) on today's noisy intermediate-scale quantum (NISQ) computers. Our approach…
The hardware requirements of useful quantum algorithms remain unmet by the quantum computers available today. Because it was designed to soften these requirements, the Variational Quantum Eigensolver (VQE) has gained popularity as a…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
We present a review of the Unitary Coupled Cluster (UCC) ansatz and related ans\"atze which are used to variationally solve the electronic structure problem on quantum computers. A brief history of coupled cluster (CC) methods is provided,…
Quantum tomography is a standard technique for characterizing, benchmarking and verifying quantum systems/devices and plays a vital role in advancing quantum technology and understanding the foundations of quantum mechanics. Achieving the…