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Quantum computing leverages the quantum resources of superposition and entanglement to efficiently solve computational problems considered intractable for classical computers. Examples include calculating molecular and nuclear structure,…
Quantum computers have the potential to efficiently simulate large-scale quantum systems for which classical approaches are bound to fail. Even though several existing quantum devices now feature total qubit numbers of more than one…
Advances in quantum computation for electronic structure, and particularly heuristic quantum algorithms, create an ongoing need to characterize the performance and limitations of these methods. Here we discuss some potential pitfalls…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
The accurate implementation of quantum gates is essential for the realisation of quantum algorithms and digital quantum simulations. This accuracy may be increased on noisy hardware through the variational optimisation of gates, however the…
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…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
Hybrid quantum-classical algorithms have begun to leverage quantum devices to efficiently represent many-electron wavefunctions, enabling early demonstrations of molecular simulations on real hardware. A key prerequisite for scalable…
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that…
Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce…
The ground state of second-quantized quantum chemistry Hamiltonians is key to determining molecular properties. Neural quantum states (NQS) offer flexible and expressive wavefunction ansatze for this task but face two main challenges:…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
There is no unique way to encode a quantum algorithm into a quantum circuit. With limited qubit counts, connectivities, and coherence times, circuit optimization is essential to make the best use of near-term quantum devices. We introduce…
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…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Gate model quantum computers with too many qubits to be simulated by available classical computers are about to arrive. We present a strategy for programming these devices without error correction or compilation. This means that the number…