Related papers: Correlated materials design: prospects and challen…
Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide…
Moir\'e superlattices in two-dimensional materials provide a versatile platform to explore strongly correlated and topological phases. This work presents a practical theoretical workflow for studying the correlated and topological states in…
Correlated systems represent a class of materials that are difficult to describe through traditional electronic structure methods. The computational demand to simulate the structural dynamics of such systems, with correlation effects…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
Introducing foreign ions, atoms, or molecules into emerging functional materials is crucial for manipulating material physical properties and innovating device applications. The intercalation of emerging new materials can induce multiple…
Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering…
Electron correlation effects are particularly strong in the high temperature superconducting materials. Devising an accurate description of these materials has long been a challenge, with these strong correlation effects historically being…
We propose that one of the best grounds for the materials design from the viewpoint of {\it electron correlation} such as ferromagnetism, superconductivity is the atomically controlled nanostructures and heterointerfaces, as theoretically…
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most predictive. The paper illustrates the theoretical foundation…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
The natural-heterostructure concept realized in delafossites highlights these layered oxides. While metallic, band- or Mott-insulating character may be associated with individual layers, inter-layer coupling still plays a decisive role. We…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…