相关论文: Band Structures of One-Dimensional Periodic Materi…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a…
We investigate spectral properties of quantum graphs in the form of a periodic chain of rings with a connecting link between each adjacent pair, assuming that wave functions at the vertices are matched through conditions manifestly…
In this article, we provide a pedagogical review of the theory of topological quantum chemistry and topological crystalline insulators. We begin with an overview of the properties of crystal symmetry groups in position and momentum space.…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
We introduce a systematic method for constructing a class of lattice structures that we call ``partial line graphs''.In tight-binding models on partial line graphs, energy bands with flat energy dispersions emerge.This method can be applied…
Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially…
The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect…
Complex periodic structures inherit spectral properties from the constituent parts of their unit cells, chiefly their spectral band gaps. Exploiting this intuitive principle, which is made precise in this work, means spectral features of…
Periodic structures are a type of metamaterial in which the physical properties depend not only on the details of the unit cell but also on how unit cells are arranged and interact with each other. In conventional engineering structures,…
Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials,…
It is known that graphs cellularly embedded into surfaces are equivalent to ribbon graphs. In this work, we generalize this statement to broader classes of graphs and surfaces. Half-edge graphs extend abstract graphs and are useful in…
The origin of many quantum-material phenomena is intimately related to the presence of flat electronic bands. In quantum simulation, such bands have been realized through line-graph lattices, a class of lattices known to exhibit flat bands.…
Within periodic materials and structures, wave scattering and dispersion occur across constituent material interfaces leading to a banded frequency response. In an earlier paper, the elastodynamics of one-dimensional periodic materials and…
Materials science and the study of the electronic properties of solids are a major field of interest in both physics and engineering. The starting point for all such calculations is single-electron, or non-interacting, band structure…
One-dimensional atomic mixtures of fermions can effectively realize spin chains and thus constitute a clean and controllable platform to study quantum magnetism. Such strongly correlated quantum systems are also of sustained interest to…
Flat bands play an important role in the study of strongly correlated phenomena, such as ferromagnetism, superconductivity, and fractional quantum Hall effect. Here we report direct experimental evidence for the presence of flat bands,…
We extend previous work applying elementary matrix mechanics to one-dimensional periodic arrays (to generate energy bands) to two-dimensional arrays. We generate band structures for the square lattice "2D Kronig-Penney model" (square…
Connected networks are a fundamental structure of neurobiology. Understanding these networks will help us elucidate the neural mechanisms of computation. Mathematically speaking these networks are `graphs' - structures containing objects…