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Scientific applications of quantum computing: challenges and opportunities
Bruno Camino, C. Richard A. Catlow, John Buckeridge +13
The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic corre…
Sample-based quantum diagonalization approach for open-shell transition-metal complexes in gas and implicit-solvent
David David, Vedangi Pathak, Marek Kowalik +5
Open-shell transition-metal complexes challenge electronic-structure methods because competing spin states, charge transfer, and solvation jointly determine their energetics.…
A Multi-Scale Quantum Framework for Evaluating Metal-Organic Frameworks in Carbon Capture
Tom W. A. Montgomery, Adrian Varela-Alvarez, Sam Genway +2
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing for direct capture. Accurate quantum…
Excitation Amplitude Sampling for Low Variance Electronic Structure on Quantum Computers
Connor Lenihan, Oliver J. Backhouse, Basil Ibrahim +4
We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quan…
Cross-Platform Benchmarking of Near-Term Quantum Optimisation Algorithms
Kieran McDowall, Theodoros Kapourniotis, Christopher Oliver +2
Quantum computers show potential for achieving computational advantage over classical computers, with many candidate applications in combinatorial optimisation. We present an appli…
Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry
Phalgun Lolur, Mårten Skogh, Christopher Warren +6
Decoherence and gate errors severely limit the capabilities of state-of-the-art quantum computers. This work introduces a strategy for reference-state error mitigation (REM) of qua…