4 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…
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…