Related papers: Environment-dependent tight-binding models from ab…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…
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…
We study the role of hopping matrix elements of the position operator $\mathbf{\hat{r}}$ in tight-binding calculations of linear and nonlinear optical properties of solids. Our analysis relies on a Wannier-interpolation scheme based on…
A general approach is derived for constructing an effective spin-orbit Hamiltonian for nonmagnetic materials, which is useful for calculating spin-dependent properties near an arbitrary point in momentum space with pseudospin degeneracy.…
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…
Exceptional points (EPs) in non-Hermitian photonic systems have attracted considerable research interest due to their singular eigenvalue topology and associated anomalous physical phenomena. These properties enable diverse applications…
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…
Motivated by the experimental realization of synthetic spin-orbit coupling for ultracold atoms, we investigate the phase diagram of the Bose Hubbard model in a non-abelian gauge field in two dimensions. Using a strong coupling expansion in…
We present a non-perturbative Hamiltonian mapping method for quantum systems strongly coupled to a quantized field mode (cavity), yielding compact closed-form representations of hybrid light-matter systems. The mapping method builds on an…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
Ab initio low-energy effective Hamiltonians of two typical high-temperature copper-oxide superconductors, whose mother compounds are La$_2$CuO$_4$ and HgBa$_2$CuO$_4$, are derived by utilizing the multi-scale ab initio scheme for correlated…
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…
Efficient entanglement distillation is a central task in quantum information science and future quantum networks. At the core of distillation protocols are the quantum error correction and detection schemes which enhance the fidelity of…
We propose a real-time time-dependent ab__initio approach within a configuration-interaction-singles ansatz to decompose the high-harmonic generation (HHG) signal of molecules in terms of individual molecular-orbital (MO) contributions.…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
Classical models of spin-lattice coupling are at present unable to accurately reproduce results for numerous properties of ferromagnetic materials, such as heat transport coefficients or the sudden collapse of the magnetic moment in hcp-Fe…
In the present paper we examine in a systematic way the most relevant orderings of pure kinetic Hamiltonians for five different position-dependent mass (PDM) profiles: soliton-like, reciprocal quadratic and biquadratic, exponential and…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
The high-barrier quantum tunneling regime of a Bose-Einstein condensate confined in a ring-shaped optical lattice is investigated. By means of a change of basis transformation, connecting the set of `vortex' Bloch states and a Wannier-like…