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

The physics of manganites is often described within an effective two-band tight-binding (TB) model for the Mn e_g electrons, which apart from the kinetic energy includes also a local "Hund's rule" coupling to the t_{2g} core spin and a…

The Haldane model on the honeycomb lattice is a paradigmatic example of a Hamiltonian featuring topologically distinct phases of matter. It describes a mechanism through which a quantum Hall effect can appear as an intrinsic property of a…

We derive the effective low energy Hamiltonian for the tight-binding model with the hopping integral slowly varying along the chain. The effective Hamiltonian contains the kinetic energy with position dependent mass, which is inverse to the…

We show from exact calculations that a simple tight-binding Hamiltonian with diagonal disorder and long-range hopping integrals, falling off as a power $\mu$ of the inter-site separation, correctly describes the experimentally observed…

Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…

We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…

We propose an accurate tight-binding parametrization for the band structure of MoS$_2$ monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for…

We suggest a simple method to engineer a tight-binding quantum network based on proper coupling to an auxiliary non-Hermitian cluster. In particular, it is shown that effective complex non-Hermitian hopping rates can be realized with only…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…

Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…

Accurate orthogonal tight-binding Hamiltonians are constructed for ferromagnetic SrRuO$_3$ and the layered perovskite superconductor, Sr$_2$RuO$_4$ by fitting to all-electron full-potential local density band structures obtained by the…

We investigate the electronic properties of $N$-layer black phosphorus by means of an analytical method based on a recently proposed tight-binding Hamiltonian involving $14$ hopping parameters. The method provides simple and accurate…

A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective…

We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…

We propose a suitable formulation of the Hamiltonian formalism for Field Theory in terms of Hamiltonian connections and multisymplectic forms where a composite fibered bundle, involving a line bundle, plays the role of an extended…

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…

The extended Hubbard Hamiltonian is a widely accepted model for uncovering the effects of strong correlations on the phase diagram of low-dimensional systems, and a variety of theoretical techniques have been applied to it. In this paper…

We present a way of partly reincorporate the effects of the localized bonding electrons on the dynamics of their itinerant counterparts in Hubbard-like Hamiltonians. This is done by relaxing the constraint that the former should be entirely…

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, $t$,…