Using ab initio band structure and DFT+ dynamical mean-field theory methods we examine
the effects of electron-electron interactions on the normal state electronic structure, Fermi …

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 …

To understand the superconductivity recently discovered in Nd 0.8 Sr 0.2 NiO 2, we carried
out LDA+ DMFT (local density approximation plus dynamical mean-field theory) and …

We propose a continuum representation of the dynamical mean field theory, in which we
were able to derive an exact overlap between the dynamical mean field theory and band …

Motivated by the recent discovery of superconductivity in infinite-layer (Sr, Nd) NiO 2 films
with Sr content x≃ 0.2 [D. Li, Nature (London) 572, 624 (2019) NATUAS 0028-0836 …

We describe an efficient quantum embedding framework for realistic ab initio density matrix
embedding theory (DMET) calculations in solids. We discuss in detail the choice of orbitals …

We present the TRIQS/DFTTools package, an application based on the TRIQS library that
connects this toolbox to realistic materials calculations based on density functional theory …

The natural-heterostructure concept realized in delafossites highlights these layered oxides.
While metallic, band-or Mott-insulating character may be associated with individual layers …

First‐principles treatment of strongly correlated systems is currently regarded as one of
greatest challenges in theoretical chemistry and condensed matter physics. While great …

Polarons and spin-orbit (SO) coupling are distinct quantum effects that play a critical role in
charge transport and spin-orbitronics. Polarons originate from strong electron-phonon …