2.6k citations · 6.6k across the 64 of their papers we have counts for
65 papers
Electronic correlations and topology in Kondo insulator PuB
K. Gofryk, S. Zhou, N. Poudel +4
Utilizing a combination of dynamical mean field theory and density functional theory (DMFT/DFT), it has been theoretically proposed that PuB is a strongly correlated topologica…
Qubit parametrization of the variational discrete action theory for the multiorbital Hubbard model
Zhengqian Cheng, Chris A. Marianetti
The variational discrete action theory (VDAT) at \mathcal{N}=3 is a potent tool for accurately capturing Mott and Hund physics at zero temperature in d=\infty at a cost comparable…
Mott transition from the non-analyticity of the one-body reduced density-matrix functional
Zhengqian Cheng, Chris A. Marianetti
One-body reduced density-matrix functional (1RDMF) theory has yielded promising results for small systems such as molecules, but has not addressed quantum phase transitions such as…
Ab initio elasticity at finite temperature and stress in ferroelectrics
Mark A. Mathis, Chris A. Marianetti
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent t…
Benchmarking phonon anharmonicity in machine learning interatomic potentials
Sasaank Bandi, Chao Jiang, Chris A. Marianetti
Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, Machine learning interatomic…
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…