The electronic structure of transition metal oxides featuring correlated electrons can be
rationalized within the Zaanen-Sawatzky-Allen framework. Following a brief description of …

Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102,
226401 (2009) PRLTAO 0031-9007 10.1103/PhysRevLett. 102.226401](TB-mBJ) is tested …

Recently, a bulk nickelate superconductor La3Ni2O7 is discovered at pressures with a
remarkable high transition temperature T c∼ 80 K. Here, we study a Hubbard model with …

Altermagnetism is a recently identified magnetic symmetry class combining characteristics of
conventional collinear ferromagnets and antiferromagnets, that were regarded as mutually …

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 …

Some Bravais lattices have a particular geometry that can slow down the motion of Bloch
electrons by pre-localization due to the band-structure properties. Another known source of …

In this work, we investigate collective electronic fluctuations and, in particular, the possibility
of the charge density wave ordering in an infinite-layer NdNiO2. We perform advanced many …

A quantitative description of the excited electronic states of point defects and impurities is
crucial for understanding materials properties, and possible applications of defects in …

Motivated by recent core-level x-ray photoemission spectroscopy, x-ray absorption
spectroscopy (XAS), and resonant inelastic x-ray scattering (RIXS) experiments for the newly …