Related papers: Optimized Orthogonal Basis Tight Binding. Applicat…
Motivated by experimental progress in the growth of heavy transition metal oxides, we theoretically study a class of lattice models of interacting fermions with strong spin-orbit coupling. Focusing on interactions of intermediate strength,…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
Oxidation and tarnishing are the two most common initial steps in the corrosive process of metals at ambient conditions. These are always initiated with O and S binding to a metallic surface, so that one can use the binding energy as a…
We study a three-orbital Hubbard-Kanamori model relevant for iron-based superconductors using variational wave functions explicitly including spatial correlations and electron pairing. We span the nonmagnetic sector from filling $n=4$,…
Many layered metals such as quasi-two-dimensional organic molecular crystals show properties consistent with a Fermi liquid description at low temperatures. The effective masses extracted from the temperature dependence of the magnetic…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
We have calculated the electronic structure of the tetragonal L1$_0$ ordered FeCu by solving self-consistently a tight-binding Hamiltonian for s, p and d electrons. We have found by total energy calculation that this structure is…
We consider a single particle tunnelling in a tight-binding model with nearest-neighbour couplings, in the presence of a periodic high-frequency force. An effective Hamiltonian for the particle is derived using an averaging method…
Energy degeneracy in physical systems may be induced by symmetries of the Hamiltonian, and the resonance of degeneracy states in carbon nanostructures can effectively enhance the stability of the system. Combining the octet rule, we…
We present a model of the electronic properties of monolayer transition-metal dichalcogenides based on a tight binding approach which includes the effects of strain and curvature of the crystal lattice. Mechanical deformations of the…
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 introduce a systematic method for constructing a class of lattice structures that we call ``partial line graphs''.In tight-binding models on partial line graphs, energy bands with flat energy dispersions emerge.This method can be applied…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function…
We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…
Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo…
Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy…
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…