31 citations · 76 across the 5 of their papers we have counts for
5 papers
Phonon thermal transport in UO via self-consistent perturbation theory
Shuxiang Zhou, Enda Xiao, Hao Ma +5
Computing thermal transport from first-principles in UO is complicated due to the challenges associated with Mott physics. Here we use irreducible derivative approaches to comp…
Anharmonic phonon behavior via irreducible derivatives: self-consistent perturbation theory and molecular dynamics
Enda Xiao, Chris A. Marianetti
Cubic phonon interactions are now regularly computed from first principles, and the quartic interactions have begun to receive more attention. Given this realistic anharmonic vibra…
Capturing the ground state of uranium dioxide from first principles: crystal distortion, magnetic structure, and phonons
Shuxiang Zhou, Hao Ma, Enda Xiao +5
Uranium dioxide (UO) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, an…
Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO and UO
Shuxiang Zhou, Chao Jiang, Enda Xiao +6
The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a trainin…
Validating First-Principles Phonon Lifetimes via Inelastic Neutron Scattering
Enda Xiao, Hao Ma, Matthew S. Bryan +10
Phonon lifetimes are a key component of quasiparticle theories of transport, yet first-principles lifetimes are rarely directly compared to inelastic neutron scattering (INS) resul…