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Topological metals are special conducting materials with gapless band structures and nontrivial edge-localized resonances, whose discovery has proved elusive because the traditional topological classification methods do not apply in this…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

The mechanism of Kondo screening in strongly correlated molecules with several unpaired electrons on a metal surface is still under debate. Here, we provide a theoretical framework that rationalizes the emergence of Kondo screening…

Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…

In this review, We discussed the theoretical foundation and experimental discovery of different topological electronic states of material in condensed matter. At first, we briefly reviewed the conventional electronic states, which have been…

Mott insulators, in which strong Coulomb interactions fully localize electrons on single atomic sites, play host to an incredibly rich and exciting array of strongly correlated physics. One can naturally extend this concept to cluster Mott…

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…

Previous attempts at segmenting molecular line maps of molecular clouds have focused on using position-position-velocity data cubes of a single line to separate the spatial components of the cloud. In contrast, wide field spectral imaging…

Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…

A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…

High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational…

In the last years there has been a great interest in magnetic systems formed by a cluster of transition metal ions covalently bonded via superexchange bridges, embedded in a large organic molecule. Following the synthesis and the structural…

Coupling of atoms is the basis of chemistry, yielding the beauty and richness of molecules. We utilize semiconductor nanocrystals as artificial atoms to form nanocrystal molecules that are structurally and electronically coupled. CdSe/CdS…

Topology, a mathematical concept, has recently become a popular and truly transdisciplinary topic encompassing condensed matter physics, solid state chemistry, and materials science. Since there is a direct connection between real space,…

Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in $d$-electron-based…

The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…

For many complex materials systems, low-energy electron microscopy (LEEM) offers detailed insights into morphology and crystallography by naturally combining real-space and reciprocal-space information. Its unique strength, however, is that…

Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…

Topological photonic crystals, which offer topologically protected and back-scattering-immune transport channels, have recently gained significant attention for both scientific and practical reasons. Although most current studies focus on…