相关论文: Diagrammatic expansion for positive density-respon…

We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…

Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…

We generalize the formalism of the dynamical vertex approximation (D$\Gamma$A) -- a diagrammatic extension of the dynamical mean-field theory (DMFT)-- to treat magnetically ordered phases. To this aim, we start by concisely illustrating the…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

The algorithm to calculate the generating function for the number of ``skeleton'' diagrams for the irreducible self-energy and vertex parts is derived for the problems with Gaussian random fields. We find an exact recurrence relation…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

Modern density functional approximations achieve moderate accuracy at low computational cost for many electronic structure calculations. Some background is given relating the gradient expansion of density functional theory to the WKB…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures…

In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…

The delta interaction at a vertex generalizes the Robin (generalized Neumann) boundary condition on an interval. Study of a single vertex with N infinite leads suffices to determine the localized effects of such a vertex on densities of…

Building on the discussion in PRA 93, 042510 (2016), we present a systematic derivation of gradient corrections to the kinetic-energy functional and the one-particle density, in particular for two-dimensional systems. We derive the leading…

A unified diagrammatic treatment single and double electron photoemission currents is presented. The irreducible lesser density-density response function is the starting point of these derivations. Diagrams for higher order processes in…

We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…

Random graph models are used to describe the complex structure of real-world networks in diverse fields of knowledge. Studying their behavior and fitting properties are still critical challenges, that in general, require model specific…

The linear electromagnetic response of a uniform electron gas to a longitudinal electric field is determined, within the self-consistent-field theory, by the linear polarizability and the Lindhard dielectric function. Using the same…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

We consider a general class of approximations which guarantees the conservation of particle number in many-body perturbation theory. To do this we extend the concept of $\Phi$-derivability for the self-energy $\Sigma$ to a larger class of…

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…