Related papers: Variational tight-binding method for simulating la…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
Representing a strongly interacting multi-particle wave function in a finite product basis leads to errors. Simple rescaling of the contact interaction can preserve the low-lying energy spectrum and long-wavelength structure of wave…
The paper is devoted to the effects of superconducting pairing in small metallic grains. It turns out that at strong superconducting coupling and in the limit of large Thouless conductance one can explicitly determine the low energy…
We use recently developed strong-coupling expansion methods to study the two-particle spectra for the frustrated alternating Heisenberg model, consisting of an alternating nearest neighbor antiferromagnetic exchange and a uniform second…
Rapid design and development of the emergent ultra-wide bandgap semiconductors Ga$_2$O$_3$ and Al$_2$O$_3$ requires a compact model of their electronic structures, accurate over the broad energy range accessed in future high-field,…
Recent studies have shown long-distance entanglement using NV centers, atoms, and quantum dots with single-photon time-bin encoding. We propose a method to entangle remote superconducting qubits via microwave-optical transduction using…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
The ground state of a pair of ultrastrongly coupled bosonic modes is predicted to be a two-mode squeezed vacuum. However, the corresponding quantum correlations are currently unobservable in condensed matter where such a coupling can be…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
A twist between two systems offers the possibility to drastically change the underlying physical properties. To that end, we study the bandstructure of twisted moir\'e potentials in detail. At sets of commensurate twisting angles, the low…
A simple tight-binding model is used to illustrate how the time dependence of a state vector can be obtained from all the eigenvalues and eigenvectors of the Hamiltonian. The behavior of the eigenvalues and eigenvectors is studied for…
Analytic and numerical results for quasiperiodic tight-binding models are reviewed, with emphasis on two and three-dimensional models which so far are beyond a mathematically rigorous treatment. In particular, we consider energy spectra of…
The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory…
The current-mirror circuit [A. Kitaev, arXiv:cond-mat/0609441 (2006)] exhibits a robust ground-state degeneracy and wave functions with disjoint support for appropriate circuit parameters. In this protected regime, Cooper-pair excitons form…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Nyquist sampling theorem, direct real time simulations must be…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…