15 citations · 16 across the 12 of their papers we have counts for
12 papers
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 pose a stringent challenge for correlated electronic-structure methods because near-degenerate metal orbitals give rise to competing…
The Future of Computing for Materials Science Challenges
Phalgun Lolur, Richard P. Padbury, George H. Booth +10
Materials discovery increasingly relies on the coordinated use of theory, computation, experiment, data-driven methods, and emerging quantum technologies, yet the full potential of…
Digital Quantum Simulation of the quantum -FPUT Lattice: Formulation and Resource Estimation
Kiratholly Nandakumar Madhav Sharma, Juan Manuel Aguiar Hualde, Julian van Velzen +1
Heat conduction in low-dimensional systems exhibits strong deviations from Fourier behavior due to anharmonicity and long-lived vibrational correlations, challenging conventional c…
Nonlinear Coherent Transport in 2D Thermal Metamaterials: From Solitons and Topological Defects to Quantum Computing
R. A. C. Correa, K. N. M. Sharma, P. Lolur +1
Understanding heat transport in low-dimensional and nano-architectured materials remains a central challenge in nonequilibrium statistical physics due to persistent deviations from…
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…
Pruning Laws for Large Language Models
Ayan Sengupta, Siddhant Chaudhary, Tanmoy Chakraborty
Scaling up model parameters and training data consistently improves the performance of large language models (LLMs), but at the cost of rapidly growing memory and compute requireme…
Circuit Depth Reduction for Executable Hamiltonian Dynamics of Covalent Inhibitor Reactivity on Quantum Hardware
Marek Kowalik, Sam Genway, Vedangi Pathak +8
Quantum chemistry applications in the noisy intermediate-scale quantum era require end-to-end approaches that balance algorithmic fidelity with practical executability on existing…
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…
Benchmarking the Variational Quantum Eigensolver through Simulation of the Ground State Energy of Prebiotic Molecules on High-Performance Computers
P. Lolur, M. Rahm, M. Skogh +2
We use the Variational Quantum Eigensolver (VQE) as implemented in the Qiskit software package to compute the ground state energy of small molecules derived from water, HO, and…