Related papers: Self-consistent dynamical Hubbard functional for c…
Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Though powerful in principle, these formulations need to deal with dynamical…
A system of equations resulting from an approximation of the equation of motion of Green functions for correlated electron systems is usually solved using Matsubara technique. In this work we propose an alternative method which works…
We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of the one-site approximation and the self-consistent quasiparticle wave…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
By introducing multipe-site correlation functions, we propose a hierarchical Green function approach, and apply it to study the characteristic properties of a 2D square lattice Hubbard model by solving the equation of motions of a…
We present the fundamental techniques and working equations of many-body Green's function theory for calculating ground state properties and the spectral strength. Green's function methods closely relate to other polynomial scaling…
Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature…
The accurate determination of the electronic structure of strongly correlated materials using first principle methods is of paramount importance in condensed matter physics, computational chemistry, and material science. However, due to the…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
Perturbation theory using self-consistent Green's functions is one of the most widely used approaches to study many-body effects in condensed matter. On the basis of general considerations and by performing analytical calculations for the…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of…
Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we…
An approach for particle-hole correlation functions, based on the so-called SCRPA, is developed. This leads to a fully self-consistent RPA-like theory which satisfies the $f$-sum rule and several other theorems. As a first step, a simpler…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
In electronic structure methods based on the correction of approximate density-functional theory (DFT) for systematic inaccuracies, Hubbard $U$ parameters may be used to quantify and amend the self-interaction errors ascribed to selected…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…