Related papers: Accurate Tight-Binding Hamiltonians for 2D and Lay…
We propose a tight binding model for the quantum spin Hall system on triangular optical lattice and we determined the edge state spectrum which contains gap traversing states as the hallmark of $\mathds{Z}_{2}$ topological insulator. The…
The present paper reviews recent achievements on the ab initio determination of effective model Hamiltonians aimed at the description of strongly correlated materials. These models (Heisenberg, $t-J$, extended Hubbard, Kondo, etc) are…
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…
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…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
We discuss the construction of low-energy tight-binding Hamiltonians for condensed matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given…
The complete lattice-layer entanglement structure of Bernal stacked bilayer graphene is obtained for the quantum system described by a tight-binding Hamiltonian which includes mass and bias voltage terms. Through a suitable correspondence…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
Since the first detection of gravitational waves by the LIGO/VIRGO team, the related research field has attracted more attention. The spinning compact binaries system, as one of the gravitational-wave sources for broadband laser…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
Externally controllable band gap properties of a material is crucial in designing optoelectronic devices with desirable properties on-demand. Here, a possibility of single parameter tuning of trivial to non-trivial topological band gap by…
We introduce an algebraic methodology for designing exactly-solvable Lie model Hamiltonians. The idea consists in looking at the algebra generated by bond operators. We illustrate how this method can be applied to solve numerous problems of…
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
In ab-initio electronic structure simulations, fermion-to-qubit mappings represent the initial encoding step of the fermionic problem into qubits. This work introduces a physically-inspired method for constructing mappings that…
A general method is presented for estimating the uncertainty in hybrid models of gravitational waveforms from binary black-hole systems with arbitrary physical parameters, and thence the highest allowable initial orbital frequency for a…
We propose a new approach to constructing a phase diagram using the effective Hamiltonian derived only from a single real-space image produced by scanning tunneling microscopy (STM). Currently, there have been two main methods to construct…
We have implemented the single-site density matrix renormalization group algorithm for the variational optimization of SU(2) \times U(1) (spin and particle number) invariant matrix product states for general spin and particle number…