Related papers: Construction of the spectral function from non-com…
The Hubbard model is one of the primary models for understanding the essential many-body physics in condensed matter systems such as Mott insulators and cuprate high-Tc superconductors. Recent advances in atomically precise fabrication in…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
We introduce a new method for simulating photoemission spectra from bulk crystals in the ultra-violet energy range, within a three-step model. Our method explicitly accounts for transmission and matrix-element effects, as calculated from…
We derive exact operator average expressions for the first two spectral moments of nonequilibrium Green's functions for the Falicov-Kimball model and the Hubbard model in the presence of a spatially uniform, time-dependent electric field.…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
We study the spectral function of two-leg Hubbard ladders with the time-dependent density matrix renormalization group method (tDMRG). The high-resolution spectrum displays features of spin-charge separation and a scattering continuum of…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
We study electronic properties of solids with correlated d electrons which could be described by a multiband Hubbard Hamiltonian in the weak-interaction case, $U/w<1$. The one-electron part of the many-body Hamiltonian is described by a…
The electronic structure of lanthanide and actinide compounds is often characterized by orbital ordering of localized $f$-electrons. Density-functional theory (DFT) studies of such systems using the currently available LDA+$U$ method are…
Using the strong coupling diagram technique, low-temperature spectral properties of the two-dimensional fermionic Hubbard model are con\-si\-de\-red for strong and moderate Hubbard repulsions $U$. The electron hopping to the nearest, second…
Momentum dependent local-ansatz wavefunction approach (MLA) to the correlated electron systems in solids has been further developed to solve best a self-consistent equation for variational parameters at non half-filling. With use of the…
The Density Functional Theory plus Hubbard $U$ (DFT+$U$) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of transition-metal and lanthanide bearing crystals, and…
In standard Kohn-Sham (KS) density-functional theory (DFT) the valence band satellites in Ni and Pd are missing, the band widths in Ni and Na are too large, and the formation of lower and upper Hubbard bands in SrVO$_3$ is not described.…
Studying time-dependent behavior in lasers is analytically difficult due to the saturating non-linearity inherent in the Maxwell-Bloch equations and numerically demanding because of the computational resources needed to discretize both time…
We give a detailed account of an $\it{ab}$ $\it{initio}$ spectral approach for the calculation of energy spectra of two active electron atoms in a system of hyperspherical coordinates. In this system of coordinates, the Hamiltonian has the…
The supersolid phase of soft-core bosons in two dimensions is investigated using the self-consistent Hartree-Fock and quantum Monte Carlo methods. An approximate phase diagram at finite temperatures is initially constructed using the…
Spectral moment sum rules are presented for the inhomogeneous many-body problem described by the fermionic Falicov-Kimball or Hubbard models. These local sum rules allow for arbitrary hoppings, site energies, and interactions. They can be…
We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…
The sum rule for the moments of the spectral density is discussed for the single-band Hubbard model. It is shown that respecting the sum rule up to the order m=3 is conceptually important for a qualitatively correct description of the…