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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…
First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO2
Linu Malakkal, Ankita Katre, Shuxiang Zhou +4
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pi…
Magnetism and Metallicity in Moiré Transition Metal Dichalcogenides
Patrick Tscheppe, Jiawei Zang, Marcel Klett +8
The ability to control the properties of twisted bilayer transition metal dichalcogenides in situ makes them an ideal platform for investigating the interplay of strong correlation…
A gauge constrained algorithm of VDAT at for the multi-orbital Hubbard model
Zhengqian Cheng, Chris A. Marianetti
The recently developed variational discrete action theory (VDAT) provides a systematic variational approach to the ground state of the quantum many-body problem, where the quality…