相关论文: Accurate Correlation Energy Functional for Uniform…

The spin-polarized homogeneous electron gas with densities $\rho_\uparrow$ and $\rho_\downarrow$ for electrons with spin `up' ($\uparrow$) and spin `down' ($\downarrow$), respectively, is systematically analyzed with respect to its…

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…

Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…

In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r_s in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully…

We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…

We propose a simple dynamic exchange-correlation kernel of the uniform electron gas. We model the reduction of the electron-electron interaction due to short-range exchange-correlation effects by introducing a frequency-dependent…

Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…

We calculate the short-range exchange-correlation energy of the uniform electron gas with two modified electron-electron interactions. While the short-range exchange functionals are calculated analytically, Coupled-Cluster and…

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piece-wise linearity of the total energy as a function of the fractional addition/removal of an electron to/from…

We study the $D$-dimensional high-density correlation energy $\Ec$ of the singlet ground state of two electrons confined by a harmonic potential with Coulombic repulsion. We allow the harmonic potential to be anisotropic, and examine the…

In this communication we present a method of complete basis set (CBS) extrapolation of correlation energies obtained with a systematic sequence of one-electron basis sets. Instead of fitting the finite-basis results with a certain…

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

The conventional method using low energy theorems [3] does not seem to lead to an explicit unitarity limit in the scattering processes of longitudinally polarized gauge bosons for the high energy case in the extra U(1) superstring inspired…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities…

The dynamical response theory is used to obtain an analytical expression for the exchange energy of a quantum wire for arbitrary polarization and width. It reproduces the known form of exchange energy for 1D electron gas in the limit of…

We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the harmonically perturbed uniform electron gas (UEG) for different densities and temperatures. This allows us to study the linear response of the UEG…

Based on a nonperturbative scheme to determine the self-energy \Sigma(k,iw_n) with automatically satisfying the Ward identity and the total momentum conservation law, a fully self-consistent calculation is done in the electron gas at…

Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…