Related papers: Systematic vertex corrections through iterative so…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
A revised iterative method based on Green function defined by quadratures along a single trajectory is proposed to solve the low-lying quantum wave function for Schroedinger equation. Specially a new expression of the perturbed energy is…
In a recent paper [Phys. Rev. B 90, 115134 (2014)] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density response function. We…
In this paper, we introduce a new representation of many body electron wave function and a few calculation results of the ground state energies of many body systems using that representation, which is systematically better than the…
We present a new method to calculate directly the one-particle self-energy of an impurity Anderson model with Wilson's numerical Renormalization Group method by writing this quantity as the ratio of two correlation functions. This way of…
In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…
In a previous work, we developed the idea to solve Kepler's equation with a CORDIC-like algorithm, which does not require any division, but still multiplications in each iteration. Here we overcome this major shortcoming and solve Kepler's…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
We present one inherent shortcoming of the LDA+U method in respect of its self-interaction correction of the LDA. By reexamining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived a new expression…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…
Two-particle generalized susceptibilities and their irreducible vertex functions play a prominent role in the quantum many-body theory for correlated electron systems. They act as basic building blocks in the parquet formalism which…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
We study QED corrections to operator matrix elements involving heavy composite particles (e.g., heavy-mesons, nuclei, and atoms). We define a new notion of reducible and irreducible graphs which is useful for systems with many discrete…
An ab initio QED approach to treat a valence-hole excitation in closed shell systems is developed in the framework of the two-time-Green function method. The derivation considers a redefinition of the vacuum state and its excitation as a…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
The non-relativistic electronic Hamiltonian, H(a)= Hkin + Hne + aHee, extended with coupling strength parameter (a), allows to switch the electron-electron repulsion energy off and on. First, the easier a=0 case is solved and the solution…
Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here,…