Related papers: Dynamic Hubbard model for solids with hydrogen-lik…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
An ultracold gas of heteronuclear alkali dimer molecules with hyperfine structure loaded into a one-dimensional optical lattice is investigated. The \emph{Hyperfine Molecular Hubbard Hamiltonian} (HMHH), an effective low-energy lattice…
We introduce a Hubbard model as the simple quantum generalization of the classical capacitance circuit model to study semiconductor quantum-dot spin qubits. We prove theoretically that our model is equivalent to the usual capacitance…
With this contribution, we give a complete and comprehensive framework for modeling the dynamics of complex mechanical structures as port-Hamiltonian systems. This is motivated by research on the potential of lightweight construction using…
Twisted transition metal dichalcogenide (TMD) homobilayers have recently emerged as a powerful platform for studying correlated insulating states. In the strongly correlated limit, we construct an effective spin Hamiltonian on a honeycomb…
We consider a model of 1D relativistic hydrogen-like atom, formed by a Coulomb impurity in graphene nanoribbon. Describing the electron motion in terms of the one-dimensional Dirac equation for Coulomb potential taking into account the…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
We describe a classical thermodynamic model that reproduces the main features of the solid hydrogen phase diagram. In particular, we show how the general structure types that are found by electronic structure calculations and the quantum…
The existence of a maximal acceleration for massive objects was conjectured by Caianiello 30 years ago based on the Heisenberg uncertainty relations. Many consequences of this hypothesis have been studied, but until now, there has been no…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
The hydrogen atom with the Coulomb interaction is one of the exactly solvable non-relativistic quantum models. Unlike many other exactly solvable models it describes a real physical object providing the formulas for energy levels and…
A non-linear non-perturbative relativistic atomic theory introduces spin in the dynamics of particle motion. The resulting energy levels of Hydrogen atom are exactly same as the Dirac theory. The theory accounts for the energy due to…
The two-band Hubbard model is used to analyze a possibility of a non-uniform charge distribution in a strongly correlated electron system with two types of charge carriers. It is demonstrated that in the limit of strong on-site Coulomb…
The valence flat bands in transition metal dichalcogenide (TMD) heterobilayers are shown to exhibit strong intralayer spin-orbit coupling. This is reflected in a simple tight-binding model with spin-dependent complex hoppings based on the…
We investigate the dynamical superlattice correlation in the two-dimensional three-band Hubbard model on the basis of the unrestricted fluctuation exchange approximation. We calculate the one-particle spectral function, the spin correlation…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We introduce and study a minimum two-orbital Hubbard model on a triangular lattice, which captures the key features of both the trilayer ABC-stacked graphene-boron nitride heterostructure and twisted transition metal dichalcogenides in a…
We extend to charge and bond operators the transformation that maps the ionic Hubbard model at half filling onto an effective spin Hamiltonian. Using these operators we calculate the amplitude of the charge density wave in different…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…