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quant-ph2026
Fault tolerant computation of the static structure factor and finite size effects
Rishabh Bhardwaj, Alexander Reed Muñoz, Travis E. Jones +1
Fault-tolerant quantum algorithms offer a promising pathway for estimating the ground-state energies of periodic materials that are beyond the practical reach of classical electron…
cond-mat.mtrl-sci2026
Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces
Akhil Reddy Peeketi, Blas P Uberuaga, Travis E Jones
Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflect…
quant-ph2026
Fault-tolerant simulation of the electronic structure using Projector Augmented-Waves and Bloch orbitals
Rishabh Bhardwaj, Alexander Reed Muñoz, Travis E. Jones +1
Strongly correlated materials are a natural target for fault-tolerant quantum computers, but they require tools beyond those developed for molecules. Electronic wavefunctions vary…