Related papers: Self-consistent dynamical Hubbard functional for c…
I introduce several simplified schemes for the approximation of the self-consistency condition of the dynamical cluster approximation. The applicability of the schemes is tested numerically using the fluctuation-exchange approximation as a…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We present a calculation of the spectral properties of a single charge doped at a Cu($3d$) site of the Cu-F plane in KCuF$_{3}$. The problem is treated by generating the equations of motion for the Green's function by means of subsequent…
We propose a new approach to the self-consistency equation, which arises in the problem of the motion of a hole in a quantum antiferromagnet, appropriate to the case of small exchange energy $J$. The functional equation for the Green…
Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can…
We present a robust algorithm for the computation of electromagnetic fields radiated by point sources (Hertzian dipoles) in cylindrically stratified media where each layer may exhibit material properties (permittivity, permeability, and…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
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 have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
Practical methods to compute dipole strengths for a three-body system by using a discretized continuum are analyzed. New techniques involving Green's function are developed, either by correcting the tail of the approximate wave function in…
The single particle Green's function provides valuable information on the momentum and energy-resolved spectral properties for a strongly correlated system. In large-scale numerical calculations using quantum Monte Carlo (QMC), dynamical…
Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
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 give the details of the calculation of the spectral functions of the 1D Hubbard model using the spin-charge factorized wave-function for several versions of the U -> +\infty limit. The spectral functions are expressed as a convolution of…
We construct a new functional for the single particle Green's function, which is a variant of the standard Baym Kadanoff functional. The stability of the stationary solutions to the new functional is directly related to aspects of the…