4 papers
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…
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…
Self-consistent GW via conservation of spectral moments
Oliver J. Backhouse, Marcus K. Allen, Charles C. J. Scott +1
We expand on a recently introduced alternate framework for simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation…
Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations
Zigeng Huang, Zhen Guo, Changsu Cao +5
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-…