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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.…
Recent years have seen unprecedented advance in the design and control of quantum computers. Nonetheless, their applicability is still restricted and access remains expensive. Therefore, a substantial amount of quantum algorithms research…
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…
Solving quantum molecular systems presents a significant challenge for classical computation. The advent of early fault-tolerant quantum computing (EFTQC) devices offers a promising avenue to address these challenges, leveraging advanced…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
The optimal design of a fault-tolerant quantum computer involves finding an appropriate balance between the burden of large-scale integration of noisy components and the load of improving the reliability of hardware technology. This balance…
We conducted quantum simulations of strongly correlated systems using the quantum flow (QFlow) approach, which enables sampling large sub-spaces of the Hilbert space through coupled eigenvalue problems in reduced dimensionality active…
Neutral atom arrays have recently emerged as a promising platform for quantum information processing. One important remaining roadblock for the large-scale application of these systems is the ability to perform error-corrected quantum…
The execution of quantum circuits on real systems has largely been limited to those which are simply time-ordered sequences of unitary operations followed by a projective measurement. As hardware platforms for quantum computing continue to…
Each year, the gap between theoretical proposals and experimental endeavours to create quantum computers gets smaller, driven by the promise of fundamentally faster algorithms and quantum simulations. This occurs by the combination of…
While quantum simulation is one of the most promising applications of modern quantum devices, accessible simulation times are fundamentally limited by finite coherence times due to omnipresent noise. Based on the ideas of relational…
Performing large-scale, accurate quantum simulations of many-fermion systems is a central challenge in quantum science, with applications in chemistry, materials, and high-energy physics. Despite significant progress, realizing generic…
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…
We consider experimentally feasible chains of trapped ions with pseudo-spin 1/2, and find models that can potentially be used to implement error-resistant quantum computation. Similar in spirit to classical neural networks, the…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
Until high-fidelity quantum computers with a large number of qubits become widely available, classical simulation remains a vital tool for algorithm design, tuning, and validation. We present a simulator for the Quantum Approximate…
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…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
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 ${\cal O}(\lambda / \epsilon)$…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…