Related papers: Ab-initio procedure for effective models of correl…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
The 2D layer Green function scattering method is used to calculate the energy of surface states and resonances at Gamma-bar for Al(111) for both below and above the vacuum level. The surface barrier potential is represented by an empirical…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
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…
Using the strong coupling diagram technique equations are derived for hole Green's functions of the three-band Hubbard model, which describes Cu-O planes of high-$T_c$ cuprates. The equations are self-consistently solved in the…
The study of entanglement in strongly correlated electron systems typically requires knowledge of the reduced density matrix. Here, we apply the parquet dynamical vertex approximation to study the two-site reduced density matrix at varying…
We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
We study the quantum entanglement of the spin and orbital degrees of freedom in the one- dimensional Kugel-Khomskii model, which includes both gapless and gapped phases, using analytical techniques and exact diagonalization with up to 16…
The electron correlations in narrow energy bands are examined in framework of the Hubbard model. The single-particle Green function and energy spectrum are obtained in paramagnetic state at half-filling by means of new two-pole…
$3d-2d$ dimensional reduction for hyperelastic thin films modeled through energies with point dependent growth, assuming that the sample is clamped on the lateral boundary, is performed in the framework of $\Gamma$-convergence. Integral…
The wide adoption of thermoplastic composites to reduce weight in structural parts requires reliable numerical methods to account for debonding between overmolded parts. Although cohesive elements are effective for debonding, the need for…
Strongly correlated layered 2D systems are of central importance in condensed matter physics, but their numerical study is very challenging. Motivated by the enormous successes of tensor networks for 1D and 2D systems, we develop an…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
We present a general approach to quantum entanglement and entropy that is based on algebras of observables and states thereon. In contrast to more standard treatments, Hilbert space is an emergent concept, appearing as a representation…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
The one-band and three-band Hubbard models which describe the electronic structure of cuprates indicate very different values of effective electronic parameters, such as the on-site Coulomb energy and the hybridization strength. In…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
\textit{Ab initio} pseudo-atomic orbital (PAO) Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same Hilbert space as a conventional Slater--Koster tight-binding model, thereby providing…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…