Related papers: Variational tight-binding method for simulating la…
We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight-binding (\xtb), simplified Tamm-Dancoff approximation…
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…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
Correlated insulators and superconductivity have been observed in "magic-angle" twisted bilayer graphene, when the nearly flat bands close to neutrality are partially filled. While a momentum-space continuum model accurately describes these…
Recent advance in quantum simulations of interacting photons using superconducting circuits offers opportunities for investigating the Bose-Hubbard model in various geometries with hopping coefficients and self-interactions tuned to both…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
The nature of delocalization in a 1D system ruled by a tight-binding Hamiltonian is investigated. Using a local evaluation of the ground state energy, it is shown that the range of the delocalization effects is rather limited. The method is…
This theoretical paper offers an explicit expression for the binding energy of excitons in a two-dimensional semiconductor with a flat valence band. The formula has been derived quasiclassically assuming that the exciton is tightly bound;…
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…
Simulating potential cascading failures can be useful for avoiding or mitigating such events. Currently, existing steady-state analysis tools are ill-suited for simulating cascading outages as they do not model frequency dependencies, they…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is…
We apply an exact diagonalization method to the the infinite-D two-band Hubbard model. The method is essentially exact for the calculation of thermodynamic properties for all but the smallest frequencies and yields a resolution unavailable…
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…
Established methods for dissipative state preparation typically rely on resolving resonances, limiting the target state fidelity due to competition between the stabilization mechanism and uncontrolled dissipation. We propose a protocol…
We consider an expansion of the ground state wavefunction of quantum lattice many-body systems in a basis whose states are tensor products of block-spin wavefunctions. We demonstrate by applying the method to the antiferromagnetic spin-1/2…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
We present a new linked cluster expansion for calculating properties of multiparticle excitation spectra to high orders. We use it to obtain the two-particle spectra for systems of coupled spin-half dimers. We find that even for weakly…
We have theoretically studied the G-center in bulk silicon material using the empirical tight-binding model for calculations of unfolded band structures with configuration interaction correction for the exciton at $\Gamma$ point of the…
Recent advances in superconducting circuit technology have made the fabrication of large, customizable circuits routine. This has led to their application to areas beyond quantum information and, in particular, to their use as quantum…