Related papers: Microscopic Electronic Wavefunction and interactio…
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…
We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and…
Available laser technology is opening the possibility of testing QED experimentally in the so-called strong-field regime. This calls for developing theoretical tools to investigate strong-field QED processes in electromagnetic fields of…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
We study the electronic and optical properties of strained single-layer SnC in the density functional theory (DFT) and tight-binding models. We extract the hopping parameters tight-binding Hamiltonian for monolayer SnC by considering the…
We report on a multiband microscopic theory of many-exciton complexes in self-assembled quantum dots. The single particle states are obtained by three methods: single-band effective-mass approximation, the multiband $k\cdot p$ method, and…
Metal monochalcogenide GaSe is a classic layered semiconductor that has received increasing research interest due to its highly tunable electronic and optical properties for ultrathin electronics applications. Despite intense research…
We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered.…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
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,…
We study a system of interacting electrons on a one-dimensional quantum ring using exact diagonalization and the variational quantum Monte Carlo method. We examine the accuracy of the Slater-Jastrow -type many-body wave function and compare…
A physically transparent and mathematically simple semiclassical model is employed to examine dynamics in the central-spin problem. The results reproduce a number of previous findings obtained by various quantum approaches and, at the same…
A theoretical study of the exciton binding energy in the two-dimensional hexagonal boron nitride monolayer is presented within the tight-binding approximation (TBA). A self-consistent equation for the interband electron-hole propagators is…
Scattering of electronic waves in square and triangular lattice half-planes by a step on the surface is analyzed using the nearest-neighbour tight binding approximation. The changes in lattice spacing and the transfer integral between…
Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model…
Twisted bilayer graphene provides a paradigmatic platform for exploring the interplay between electronic topology and strong correlations. Within the topological heavy fermion model [Song and Bernevig, Phys. Rev. Lett. 129, 047601 (2022)],…
Wavefunction effects in uncorrelated systems are characterized by the Berry curvature and quantum metric. Beyond those, we propose gauge-independent tensors describing Bloch wavefunction effects on local interaction between correlated…
This is the second of two papers devoted to tight-binding electronic spectra on graphs with the topology of the sphere. We investigate the problem of an electron subject to a spin-orbit interaction generated by the radial electric field of…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…