Related papers: Magnetic Topological Quantum Chemistry
The terms of topological and quantum stabilities of low-dimensional crystalline carbon lattices with multiple non-equivalent sublattices are coined using theoretical analysis, multilevel simulations, and available experimental structural…
We show that certain band gaps, which appear topologically trivial from the perspective of symmetry indicators (SIs), must instead be topological, as guaranteed by real-space information that follows from Topological Quantum Chemistry…
The first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling…
Topology is being widely adopted to understand and to categorize quantum matter in modern physics. The nexus of topology orders, which engenders distinct quantum phases with benefits to both fundamental research and practical applications…
The past years have seen rapid progress in the classification of topological materials. These diagnostical methods are increasingly getting explored in the pertinent context of magnetic structures. We report on a general class of electronic…
We present a unifying framework to study physical systems which exhibit topological quantum order (TQO). The guiding principle behind our approach is that of symmetries and entanglement. We introduce the concept of low-dimensional…
Magnetic topological semimetals (TSMs) are topological quantum materials with broken time-reversal symmetry (TRS) and isolated nodal points or lines near the Fermi level. Their topological properties would typically reveal from the…
Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…
Transition metal dichalcogenides (TMDCs) have emerged as a new two dimensional materials field since the monolayer and few-layer limits show different properties when compared to each other and to their respective bulk materials. For…
Liquid crystals are assemblies of rod-like molecules which self-organize to form mesophases, in-between ordinary liquids and anisotropic crystals. At each point, the molecules collectively orient themselves along a privileged direction,…
Time quasicrystals (TQCs) represent a compelling extension of the concept of time crystals (TCs). While TCs break discrete time-translation symmetry by exhibiting a periodic response at a subharmonic of the driving frequency, TQCs display a…
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…
The wide-range application of photonic crystals and metamaterials benefits from the enormous design space of three-dimensional sub-wavelength structures. In this work, we study the space group constraints on photonic dispersions for all 230…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
Mathematical crystal chemistry views crystal structures as the optimal solutions of mathematical optimization problem formalizing inorganic structural chemistry. This paper introduces the minimum and maximum atomic radii depending on the…
Topological quantum materials (TQMs) have symmetry protected band structures with useful electronic properties that have applications in information, sensing, energy, and other technologies. In the past 10 years, the applications of TQMs in…
Topological superconductors are exotic phases of matter featuring robust surface states that could be leveraged for topological quantum computation. A useful guiding principle for the search of topological superconductors is to relate the…
We present a general theory to treat periodic solids with quantum-chemistry methods. It relies on two main developments: 1) the modeling of a solid as a Clifford torus which is a torus that is both periodic and flat and 2) the introduction…
A quantum time crystal (QTC) is a novel quantum mechanical ground state that was recently proposed by Wilczek. Although many QTC models have been proposed, it is not clear yet if such states are possible. We propose the idea that an…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…