Related papers: Accurate Tight-Binding Hamiltonians for 2D and Lay…
Explicit expressions, for efficient application in engineering practice, are derived for generalized displacements and stresses in simply supported multi-layered wide plates and beams subjected to steady-state thermal and mechanical…
To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems -- such as those encountered in nuclear and particle physics -- that access only a restricted subset of energy levels and provide limited…
We present a basis-set-free approach to the variational quantum eigensolver using an adaptive representation of the spatial part of molecular wavefunctions. Our approach directly determines system-specific representations of qubit…
We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…
Condensed matter systems are complex yet simple. Amidst their complexity, one often find order specified by not more than a few parameters. Key to such a reductionistic description is an appropriate choice of basis, two of which I shall…
Ultracold atoms in optical lattices are a powerful tool for quantum simulation, precise measurement, and quantum computation. A fundamental problem in applying this quantum system is how to manipulate the higher bands or orbitals in Bloch…
We consider the task of approximating the ground state energy of two-local quantum Hamiltonians on bounded-degree graphs. Most existing algorithms optimize the energy over the set of product states. Here we describe a family of shallow…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
Topological flat bands at the Fermi level offer a promising platform to study a variety of intriguing correlated phase of matter. Here we present band engineering in the twisted orbital-active bilayers with spin-orbit coupling. The symmetry…
In this letter we introduce a novel approach to Hamiltonian tomography of non-interacting tight-binding photonic lattices. To begin with, we prove that the matrix element of the low-energy effective Hamiltonian between sites $i$ and $j$ may…
An investigation on the properties of electronic states of a tight-binding Hamiltonian on the Apollonian network is presented. This structure, which is defined based on the Apollonian packing problem, has been explored both as a complex…
We demonstrate that a tight-binding Hamiltonian with nearest- and next-nearest-neighbor hopping integrals can be decomposed into bulk and boundary parts in a general lattice system. The Hamiltonian decomposition reveals that next…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
We present a geometric construction of a lattice that emulates the action of a gauge field on a fermion. The construction consists of a square lattice made of polymeric sites, where all clustered atoms are identical and represented by…
Based on first-principles calculations and tight-binding model analysis, we propose monolayer graphdiyne as a candidate material for a two-dimensional higher-order topological insulator protected by inversion symmetry. Despite the absence…
Magic angle twisted bilayer graphene (MATBG) hosts narrow moir\'e bands with meV-scale energy splittings, making its correlated phases sensitive to both material parameters and modeling choices in low-energy downfolding. We develop an ab…
Modified group projector technique for induced representations is a powerful tool for calculation and symmetry quantum numbers assignation of a tight binding Hamiltonian energy bands of crystals. Namely, the induced type structure of such a…
We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting…
Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties.…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…