Related papers: Size-Consistent Quantum Chemistry on Quantum Compu…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Quantum computing not only holds the potential to solve long-standing problems in quantum physics, but also to offer speed-ups across a broad spectrum of other fields. However, due to the noise and the limited scale of current quantum…
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…
We present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active space reduction, a reduced unitary coupled cluster ansatz, and reduced density purification…
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.…
To successfully execute large-scale algorithms, a quantum computer will need to perform its elementary operations near perfectly. This is a fundamental challenge since all physical qubits suffer a considerable level of noise. Moreover, real…
Variational hybrid quantum-classical optimization represents one of the most promising avenue to show the advantage of nowadays noisy intermediate-scale quantum computers in solving hard problems, such as finding the minimum-energy state of…
Sample-based quantum diagonalization (SQD) is an algorithm for hybrid quantum-classical molecular simulation that has been of broad interest for application with noisy intermediate scale quantum (NISQ) devices. However, SQD does not always…
Quantum error detection can produce unbiased expectation values that exponentially converge to noiseless results as the code distance is increased. Despite this, its performance as an error mitigation technique is relatively understudied on…
One of the most promising applications of noisy intermediate-scale quantum computers is the simulation of molecular Hamiltonians using the variational quantum eigensolver. We show that encoding symmetries of the simulated Hamiltonian in the…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
The effects of the measurement apparatus on quantum coherence are studied by considering a purely dephasing model of a qubit. The initial state is prepared from a thermal state of the whole system by performing a nonselective measurement on…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
We present a framework that utilizes quantum algorithms, an architecture aware quantum noise model and an ideal simulator to benchmark quantum computers. The benchmark metrics highlight the difference between the quantum computer evolution…
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available,…
Although the emergence of a fully-functional quantum computer may still be far away from today, in the near future, it is possible to have medium-size, special-purpose, quantum devices that can perform computational tasks not efficiently…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
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…
Noiseless subsystems offer a general and efficient method for protecting quantum information in the presence of noise that has symmetry properties. A paradigmatic class of error models displaying non-trivial symmetries emerges under…