9 papers
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.…
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…
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…
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…