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Topological quantum materials hold great promise for future technological applications. Their unique electronic properties, such as protected surface states and exotic quasiparticles, offer opportunities for designing novel electronic…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…
The properties of soft electronic materials depend on the coupling of electronic and conformational degrees of freedom over a wide range of spatiotemporal scales. Description of such properties requires multiscale approaches capable of, at…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
Topological quantum materials have emerged as a frontier in condensed matter physics as well as in materials science, with intriguing electronic states that are robust to perturbations. Among the diverse structural motifs, kagome, chiral,…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
A theoretical study proposes the atomic configuration of electron-beam irradiated C$_{60}$ thin films. We examined the electronic structure and electron-transport properties of the C$_{60}$ clusters using density-functional calculations and…
Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for predicting materials' electrical conductivity, thermal…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
Quantum Monte Carlo approaches based on the stochastic sampling of the determinant space have evolved to be powerful methods to compute the electronic states of molecules. These methods not only calculate the correlation energy at an…
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern…
Flat band systems are currently under intense investigation in quantum materials, optical lattices, and metamaterials. These efforts are motivated by potential realization of strongly correlated phenomena enabled by frustration-induced flat…
Strategies for machine-learning(ML)-accelerated discovery that are general across materials composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity…
We present an online graphical pattern search tool for electronic band structure data contained within the Organic Materials Database (OMDB) available at https://omdb.diracmaterials.org/search/pattern. The tool is capable of finding…
We adapt the topological quantum chemistry formalism to layer groups, and apply it to study the band topology of 8,872 entries from the computational two-dimensional (2D) materials databases C2DB and MC2D. In our analysis, we find 4,073…
When the electronic dispersion in a material is independent of momentum, it gives rise to strongly correlated flat bands, with the single particle energy, quenched. Though the notion of flat bands had been known since long, their…
Correlated electrons in transition metal oxides (TMOs) exhibit a variety of emergent phases. When TMOs are confined to a single-atomic-layer thickness, experiments so far have shown that they usually lose diverse properties and become…
We describe a new modeling approach to develop a more quantitative understanding of the charge state distributions of the ions of various elements detected in situ during halo Coronal Mass Ejection (CME) events by the Advanced Composition…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…