Ferdi Aryasetiawan

Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe2As2

An approach to first-principles simulations that incorporates dynamically screened Coulomb interactions between iron d electrons enables the low-energy electronic structure and angle-resolved photoemission spectroscopy spectra of iron-based superconductors to be modelled with unprecedented accuracy.

Low-energy models for correlated materials: bandwidth renormalization from Coulombic screening.

We provide a prescription for constructing Hamiltonians representing the low-energy physics of correlated electron materials with dynamically screened Coulomb interactions. The key feature is a renormalization of the hopping and hybridization parameters by the processes that lead to the dynamical screening. The renormalization is shown to be non-negligible for various classes of correlated electron materials. The bandwidth reduction effect is necessary for connecting models to materials behavior and for making quantitative predictions for low-energy properties of solids.

Effects of momentum-dependent self-energy in the electronic structure of correlated materials

We study how the k dependence in the self-energy affects the quasiparticle band structure and one-particle spectral functions. It is known that, in electron-gas-like materials, the self-energy depends significantly on k and there is a strong cancellation between the k dependence and the energy dependence of the self-energy. Analysis of the GW self-energy reveals that, even in correlated materials with narrow bands, such as SrVO3, the self-energy significantly depends on k. When the nonlocal effect is neglected, the quasiparticle band structure is over-renormalized, yielding too large mass enhancement compared to the case of k-dependent self-energy. The present result suggests that partial cancellation between the frequency dependence and the k dependence in the self-energy is important when discussing the quasiparticle band structure of correlated materials. DOI: 10.1103/PhysRevB.87.115110 (Less)

Multitier self-consistent GW+EDMFT

We discuss a parameter-free and computationally efficient ab initio simulation approach for moderately and strongly correlated materials, the multitier self-consistent

Dynamical screening in La2CuO4

GW

Renormalization of effective interactions in a negative charge transfer insulator

+EDMFT method. This scheme treats different degrees of freedom, such as high-energy and low-energy bands, or local and nonlocal interactions, within appropriate levels of approximation, and provides a fully self-consistent description of correlation and screening effects in the solid. The ab initio input is provided by a one-shot

Pauli susceptibility of A 3 C 60 (A=K,Rb)

G^0W^0

Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials

calculation, while the strong-correlation effects originating from narrow bands near the Fermi level are captured by a combined

Self-energy of ferromagnetic nickel in the GW approximation

GW

Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides

plus extended dynamical mean-field (EDMFT) treatment. We present the formalism and technical details of our implementation and discuss some general properties of the effective EDMFT impurity action. In particular, we show that the retarded impurity interactions can have non-causal features, while the physical observables, such as the screened interactions of the lattice system, remain causal. We then turn to stretched sodium as a model system to explore the performance of the multitier self-consistent