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Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
The emergence of quantum computing proposes a revolutionary paradigm that can radically transform numerous scientific and industrial application domains. The ability of quantum computers to scale computations implies better performance and…
Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…
The quantum computer has become contemporary reality, with the first two-qubit machine of mere decades ago transforming into cloud-accessible devices with tens, hundreds, or -- in a few cases -- even thousands of qubits. While such hardware…
Quantum chemistry provides key applications for near-term quantum computing, but these are greatly complicated by the presence of noise. In this work we present an efficient ansatz for the computation of two-electron atoms and molecules…
Recent developments in quantum hardware indicate that systems featuring more than 50 physical qubits are within reach. At this scale, classical simulation will no longer be feasible and there is a possibility that such quantum devices may…
The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
A discussion of the prospects for quantum computation for quantum chemistry from the point of view of the history of classical calculations of electronic structure.
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
Recently, it is shown that quantum computers can be used for obtaining certain information about the solution of a linear system Ax=b exponentially faster than what is possible with classical computation. Here we first review some key…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Quantum computers use quantum mechanical phenomena to perform conventionally intractable calculations for specific problems. Despite being universal machines, quantum computers are not expected to replace classical computers, but rather, to…
Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry calculations on quantum computers in the near-term. In this…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We introduce a parallel, GPU-accelerated implementation of the iterative qubit coupled cluster (iQCC) method that overcomes the exponential growth of the transformed Hamiltonian -- the principal bottleneck for classical emulation of quantum…
Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when…
We present and open source a quantum circuit simulator tailored to chemistry applications. More specifically, our simulator can compute the Born-rule probabilities of samples obtained from circuits containing passive fermionic linear…