Related papers: Microscopic Electronic Wavefunction and interactio…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
Energy spectrum fine structure of triplet two-electron states is investigated theoretically. Spin-orbit interaction induced terms in the effective Hamiltonian of electron-electron interaction are derived for zinc-blende lattice…
We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…
We study interacting electrons in a periodic potential and a uniform magnetic field ${\bf B}$ taking the spin-orbit interaction into account. We first establish a perturbation expansion for those electrons with respect to the Bloch states…
We consider the mapping of tight-binding electronic structure theory to a local spin Hamiltonian, based on the adiabatic approximation for spin degrees of freedom in itinerant-electron systems. Local spin Hamiltonians are introduced in…
We present a detailed comparative study of two important theoretical approaches: atomistic sp$^3$d$^5$s$^*$ tight-binding and continuum eight-band $k \cdot p$ methods, for modeling the spin and optical properties of quantum dots (QDs). Our…
Using the atomistic tight-binding method in combination with symmetry analysis and extended effective mass theory we derive a phenomenological model for the fine structure of the ground electron and hole states in $[111]$-grown PbX, X=S,Se…
We consider theoretically the electron--electron interaction induced exchange-correlation effects in the lowest subband of a quasi-one-dimensional GaAs quantum wire structures. We calculate, within the leading order dynamical screening…
We theoretically study how a scattered electron can entangle molecular spin qubits (MSQs). This requires solving the inelastic transport of a single electron through a scattering region described by a tight-binding interacting Hamiltonian.…
We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
An exciton, a two-body composite quasiparticle formed of an electron and hole, is a fundamental optical excitation in condensed-matter systems. Since its discovery nearly a century ago, a measurement of the excitonic wavefunction has…
The goal of this paper is to relate the capacitance matrix formalism to the tight-binding approximation. By doing so, we open the way to the use of mathematical techniques and tools from condensed matter theory in the mathematical and…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
We report on a study of quasi-ballistic transport in deep submicron, inhomogeneous semiconductor structures, focusing on the analysis of signatures found in the full nonequilibrium electron distribution. We perform self-consistent numerical…
The quantum dynamics of an electron in a uniform magnetic field is studied for geometries corresponding to integrable cases. We obtain the uniform asymptotic approximation of the WKB energies and wavefunctions for the semi-infinite plane…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…