First-principles methods can provide insight into materials that is otherwise impossible to
acquire. Density functional theory (DFT) has been the first-principles method of choice for …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

The Dynamical Mean Field Theory (DMFT) in combination with the band structure methods
has been able to address reach physics of correlated materials, such as the fluctuating local …

Heavy-fermion systems share some of the strange metal phenomenology seen in other
unconventional superconductors, providing a unique opportunity to set strange metals in a …

We present a theoretical investigation of the electronic structure of rutile (metallic) and M 1
and M 2 monoclinic (insulating) phases of VO 2 employing a fully self-consistent …

First-principles approaches have been successful in solving many-body Hamiltonians for
real materials to an extent when correlations are weak or moderate. As the electronic …

The temperature-dependent evolution of the Kondo lattice is a long-standing topic of
theoretical and experimental investigation and yet it lacks a truly microscopic description of …

The hybridization between localized 4 f electrons and itinerant electrons in rare-earth-based
materials gives rise to their exotic properties like valence fluctuations, Kondo behaviour …

Strongly correlated electron systems are one of the central topics in contemporary solid-state
physics. Prominent examples for such systems are Kondo lattices, ie, intermetallic materials …

A combination of dynamical mean field theory and density functional theory, as implemented
by Haule [Phys. Rev. B 81, 195107 (2010) PRBMDO 1098-0121 10.1103/PhysRevB …