4 papers
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…
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…
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…
Mott vs Kondo: Influence of Various Density Functional Based Methods on the Ce Isostructural Phase Transition Mechanism
Brenden W. Hamilton, Alexander R. Muñoz, Travis E. Jones +1
The cerium iso-structural phase transition (gamma to alpha) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Genera…