相关论文: Effective Hamiltonian for transition-metal compoun…

A full three-band model for the CuO$_{2}$ plane with inclusion of all essential interactions - Cu-O and O-O hopping, repulsion at the copper and oxygen and between them - is considered. A general procedure of the low-energy reduction of the…

We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…

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 present the reaction-coordinate polaron-transform (RCPT) framework for generating effective Hamiltonian models to treat nonequilibrium open quantum systems at strong coupling with their surroundings. Our approach, which is based on two…

We used ab-initio quantum chemical methods, treating explicitly the strong correlation effects within the cobalt 3d shell, as well as the screening effects on the effective integrals, for accurately determining on-site and nearest-neighbor…

We claim that for calculations of the electronic structure of 3d oxides very strong electron correlations have to be taken into account similarly to those assumed in many-electron crystal field approach. For Co3+ ions in NaxCoO2.yH2O there…

An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…

I explore the form of the effective interaction in harmonic-oscillator-based effective theory (HOBET) in next-to-next-to-next-to-leading order (N3LO). As the included space in a HOBET (as in the shell model) is defined by the oscillator…

By a canonical transformation of the three-band Hubbard model, we introduce an effective Hamiltonian for the propagation of two holes doped into the ground state of the Cu-O plane. When the pair belongs to the $^{1}B_{2}$ or $% ^{1}A_{2}$…

We present a crystal field theory of transition metal impurities in semiconductors in a trigonally distorted tetrahedral coordination. We develop a perturbative scheme to treat covalency effects within the weak ligand field case (Coulomb…

In NMR-based quantum computing, it is known that the controlled-NOT gate can be implemented by applying a low-power, monochromatic radio-frequency field to one peak of a doublet in a weakly-coupled two-spin system. This is known in NMR…

The low-energy effective Hamiltonian of three coupled spin chains with periodic boundary conditions (spin tube) is expressed, in the limit of strong interchain coupling, in terms of XXZ chains coupled by biquadratic exchange interaction. A…

In the analysis of the heavy electron systems, theoretical models with c-f hybridization gap are often used. We point out that such a gap does not exist and the simple picture with the hybridization gap is misleading in the metallic…

During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides,…

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…

The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…

Understanding the role of electron correlations in strong spin-orbit transition-metal oxides is key to the realisation of numerous exotic phases including spin-orbit assisted Mott insulators, correlated topological solids, and prospective…

We present a systematic ab initio study based on density-functional calculations to understand impurity effects in iron-based superconductors. Effective tight-binding Hamiltonians for the d-bands of LaFeAsO with various transition-metal…

Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d…

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…