Related papers: Accurate Tight-Binding Hamiltonians for 2D and Lay…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…
This paper derives master equations for an atomic two-level system for a large set of unitarily equivalent Hamiltonians without employing the rotating wave and certain Markovian approximations. Each Hamiltonian refers to physically…
We put forward a tight-binding model for rhombohedral topological insulators materials with the space group $D^{5}_{3d}(R\bar{3}m)$. The model describes the bulk band structure of these materials over the whole Brillouin zone. Within this…
In this paper, we develop an accurate and efficient framework for computing subwavelength guided modes in high-contrast periodic media with line defects, based on a tight-binding approximation. The physical problem is formulated as an…
Certain lattice wave systems in translationally invariant settings have one or more spectral bands that are strictly flat or independent of momentum in the tight binding approximation, arising from either internal symmetries or fine-tuned…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
Edge states in topological insulators (TIs) disperse symmetrically about one of the time-reversal invariant momenta $\Lambda$ in the Brillouin zone (BZ) with protected degeneracies at $\Lambda$. Commonly TIs are distinguished from trivial…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
We introduce a minimum tight-binding model with only three parameters extracted from graphene and untwisted bilayer graphene. This model reproduces quantitatively the electronic structure of not only these two systems and bulk graphite near…
We describe a versatile mechanism that provides tight-binding models with an enriched, topologically nontrivial bandstructure. The mechanism is algebraic in nature, and leads to tight-binding models that can be interpreted as a non-trivial…
We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…
Despite the successes of machine learning methods in physical sciences, prediction of the Hamiltonian, and thus electronic properties, is still unsatisfactory. Here, based on graph neural network architecture, we present an extendable…
Based on the standard many-fermion field theory, the authors construct models describing ultracold fermions in a 1D optical lattices by implementing a mode expansion of the fermionic field operator where modes, in addition to space…
One- and two-dimensional bilayer systems are examples of ultra-tunable quantum materials that are considered as the basis for the new generation of electronic and photonic devices. Here we develop a general theory of the electron band…
We present a numerical method which accurately computes the discrete spectrum and associated bound states of Hamiltonians which model electronic "edge" states localized at boundaries of one and two-dimensional crystalline materials. The…
Accurate orthogonal tight-binding Hamiltonians are constructed for ferromagnetic SrRuO$_3$ and the layered perovskite superconductor, Sr$_2$RuO$_4$ by fitting to all-electron full-potential local density band structures obtained by the…
Topological materials rely on engineering global properties of their bulk energy bands called topological invariants. These invariants, usually defined over the entire Brillouin zone, are related to the existence of protected edge states.…
We study the influence of the antiferromagnetic order on the surface states of topological insulators. We derive an effective Hamiltonian for these states, taking into account the spatial structure of the antiferromagnetic order. We obtain…