Chuck-Hou Yee

Dynamical mean-field theory within the full-potential methods: Electronic structure of CeIrIn5, CeCOIn5, and CeRhIn5

We implemented the charge self-consistent combination of density-functional theory and dynamical mean-field theory (DMFT) in two full-potential methods, the augmented plane-wave and the linear muffin-tin orbital methods. We categorize the commonly used projection methods in terms of the causality of the resulting DMFT equations and the amount of partial spectral weight retained. The detailed flow of the dynamical mean-field algorithm is described, including the computation of response functions such as transport coefficients. We discuss the implementation of the impurity solvers based on hybridization expansion and an analytic continuation method for self-energy. We also derive the formalism for the bold continuous time quantum Monte Carlo method. We test our method on a classic problem in strongly correlated physics, the isostructural transition in Ce metal. We apply our method to the class of heavy-fermion materials

Weyl-link semimetals

{\text{CeIrIn}}_{5}

Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy

,

Optical probe of strong correlations in LaNiO3 thin films

{\text{CeCoIn}}_{5}

Lazy skip-lists: An algorithm for fast hybridization-expansion quantum Monte Carlo

, and

Valence fluctuations and quasiparticle multiplets in plutonium chalcogenides and pnictides

{\text{CeRhIn}}_{5}

Phase separation in doped Mott insulators

and show that the

Interfaces in coexisting metals and Mott insulators

\text{Ce}\text{ }4f

Correlated Materials Design: Prospects and Challenges

electrons are more localized in

Optical study of strained ultrathin films of strongly correlated LaNiO3

{\text{CeRhIn}}_{5}