6 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…
A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of -Pu
Alexander R. Muñoz, W. Adam Phelan, Matthew S. Cook +6
Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional the…
Anderson Impurity Mechanism for a Multi-Level Model in -Pu
Alexander R. Muñoz, Travis E. Jones
Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In -Pu, the 5f electrons lie at the tipping…