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Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
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…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation…
Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…
Quantum computers are on the brink of surpassing the capabilities of even the most powerful classical computers. This naturally raises the question of how one can trust the results of a quantum computer when they cannot be compared to…
Achieving strong coherent interaction between qubits separated by large distances holds the key to many important developments in quantum technology, including new designs of quantum computers, new platforms for quantum simulations and…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…
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…
Quantum computation is a promising emerging technology, and by utilizing the principles of quantum mechanics, it is expected to achieve faster computations than classical computers for specific problems. There are two distinct architectures…
The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that…
We describe quantum circuits with only $\widetilde{\cal O}(N)$ Toffoli complexity that block encode the spectra of quantum chemistry Hamiltonians in a basis of $N$ arbitrary (e.g., molecular) orbitals. With ${\cal O}(\lambda / \epsilon)$…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
The accelerated progress in manufacturing noisy intermediate-scale quantum (NISQ) computing hardware has opened the possibility of exploring its application in transforming approaches to solving computationally challenging problems. The…
High-coherence, fault-tolerant and scalable quantum computing architectures with unprecedented long coherence times, faster gates, low losses and low bit-flip errors may be one of the only ways forward to achieve the true quantum advantage.…
In recent years, we have witnessed an explosion of experimental tools by which quantum systems can be manipulated in a controlled and coherent way. One of the most important goals now is to build quantum simulators, which would open up the…