相关论文: Modifications and Extensions to Harrison's Tight-B…

Hamiltonian Truncation Effective Theory is a framework that aims to improve the results of Hamiltonian truncation in a systematic, order-by-order fashion using Effective Field Theory methodology. The result is a truncated effective…

We present our preliminary studies of an effective model of a superconductor with short coherence length involving magnetic interactions. The Hamiltonian considered consists of (i) the effective on-site interaction U, (ii) the intersite…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

Correlation computations on multiband Hubbard Hamiltonians are presented. It is shown why the proper degeneracy is of vital importance and that the atomic exchange interaction plays a particular role. The different methods are connected,…

Analytic and numerical results for quasiperiodic tight-binding models are reviewed, with emphasis on two and three-dimensional models which so far are beyond a mathematically rigorous treatment. In particular, we consider energy spectra of…

We demonstrate that there exists a continuum Hamiltonian $H(\bf{r},\bf{p})$ that is formally the operator equivalent of the general tight-binding method, inheriting the associativity and Hermiticity of the latter operator. This provides a…

The influence of external magnetic field $h$ on a static conductivity of Mott-Hubbard material which is described by model with correlated hopping of electrons has been investigated. By means of canonical transformation the effective…

We revise the tight binding approach to strained or curved graphene in the presence of external probes such as Photoemission or Scanning Tunneling Microscopy experiments. We show that extra terms arise in the continuum limit of the tight…

We theoretically show the possibility to induce magnetic ordering in non-magnetic one-dimensional systems of strongly interacting electrons hopping on a tight-binding lattice. Our analysis is provided within the framework of the t1-t2…

The density of states, even for a perfectly ordered tight-binding model, can exhibit a tail-like feature at the top of the band, provided the hopping integral falls off in space slowly enough. We apply the coherent potential approximation…

Machine-learned multi-orbital tight-binding (MMTB) Hamiltonian models have been developed to describe the electronic characteristics of intermetallic compounds $\rm Mg_2Si, Mg_2Ge, Mg_2Sn$, and $\rm Mg_2Pb$ subject to strain. The MMTB…

We show that artificial magnetism of periodic dielectric or metal/dielectric structures has limitations and is subject to at least two "uncertainty principles". First, the stronger the magnetic response (the deviation of the effective…

A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…

The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…

A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…

In the framework of the tight binding approximation, we study a non-interacting model on the three-component dice lattice with real nearest-neighbor and complex next-nearest-neighbor hopping subjected to $\Lambda$- or V-type sublattice…

The stability of ferromagnetism at the surface at finite temperatures is investigated within the strongly correlated Hubbard model on a semi-infinite lattice. Due to the reduced surface coordination number the effective Coulomb correlation…

Flexible long period moir\' e superlattices form in two-dimensional van der Waals crystals containing layers that differ slightly in lattice constant or orientation. In this Letter we show theoretically that isolated flat moir\' e bands…

We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…

In the spirit of multi-scale modeling, we develop a theoretical framework for spin-lattice coupling that connects, on the one hand, to ab initio calculations of spin-lattice coupling parameters and, on the other hand, to the magneto-elastic…