Related papers: Exploring the Electronic Potential of Effective Ti…
A method for high-fidelity coherent adiabatic transport in a zig-zag tight-binding chain, based on application of two external periodic driving fields, is theoretically proposed. The method turns out to be robust against imperfections and…
We explore band structures of one-dimensional open systems described by periodic non-Hermitian operators, based on continuum models and tight-binding models. We show that imaginary scalar potentials do not open band gaps but instead lead to…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
Trapped ions driven by electromagnetic radiation constitute one of the most developed quantum technologies to date. The scenarios range from proof-of-principle experiments to on-chip integration for quantum information units. In most cases,…
Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…
We review the simple linear muffin-tin orbital method in the atomic-spheres approximation and a tight-binding representation (TB-LMTO-ASA method), and show how it can be generalized to an accurate and robust Nth order muffin-tin orbital…
The lack of inversion symmetry in semiconducting transition metal dichalcogenide monolayers (TMDMs) enables a considerable molecular-level intrinsic piezoelectricity, which opens prospects for atomically-thin piezotronics and…
Hyperbolic lattices are a revolutionary platform for tabletop simulations of holography and quantum physics in curved space and facilitate efficient quantum error correcting codes. Their underlying geometry is non-Euclidean, and the absence…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
Topological quantum many-body systems, such as Hall insulators, are characterized by a hidden order encoded in the entanglement between their constituents. Entanglement entropy, an experimentally accessible single number that globally…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
Entanglement is central to our understanding of many-body quantum matter. In particular, the entanglement spectrum, as eigenvalues of the reduced density matrix of a subsystem, provides a unique footprint of properties of strongly…
A conceptually simple physical interpretation of a conserved Hamiltonian $\mathcal{H}$ for a mechanical system with a time-dependent constraint is given. For the case of a bead on a vertical hoop forced to rotate with constant angular…
We propose a simple and effective approach to construct the empirical tight-binding parameters of ternary alloys in the virtual crystal approximation. This combines a new, compact formulation of the strain parameters and a linear…
We report on an effective Hubbard Hamiltonian approach for the study of electronic correlations in C$_{20}$ isomers, cage, bowl and ring, with quantum Monte Carlo and exact diagonalization methods. The tight-binding hopping parameter, $t$,…
An investigation on the properties of electronic states of a tight-binding Hamiltonian on the Apollonian network is presented. This structure, which is defined based on the Apollonian packing problem, has been explored both as a complex…
We develop a new general algorithm for finding a regular tight-binding lattice Hamiltonian in infinite dimensions for an arbitrary given shape of the density of states (DOS). The availability of such an algorithm is essential for the…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…