Related papers: Local correlation functional for electrons in two …
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 discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
We analyze a decomposition of the Coulomb electron-electron interaction into a long-range and a short-range part in the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study…
We perform extensive simulations of the two-dimensional cavity-coupled electron gas in a modulating potential as a minimal model for cavity quantum materials. These simulations are enabled by a newly developed quantum-electrodynamical (QED)…
A classical coulombic correlation functional in one-loop (1L) and local-density-approximation (LDA) is derived for electrolyte solutions, starting from a first-principles many-body partition function. The 1L-LDA functional captures…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
The concept of the electron localization function (ELF) is extended to two-dimensional (2D) electron systems. We show that the topological properties of the ELF in 2D are considerably simpler than in molecules studied previously. We compute…
We derive an exact result for the averaged Feynman propagator and the corresponding density of states of an electron in two dimensions in a perpendicular homogeneous magnetic field and a Gaussian random potential with long-range spatial…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier…
With a super-high-efficient numerical algorithm, we are able to self-consistently calculate the Green's function in the renormalized-ring-diagram approximation for a two-dimensional electron system with long-range Coulomb interactions. The…
We study the energetic properties of finite but internally homogeneous D-dimensional electron droplets in the strict-correlation limit. The indirect Coulomb interaction is found to increase as a function of the electron number, approaching…
We use the two-electron wavefunctions (geminals) and the simple screened Coulomb potential proposed by Overhauser [Can. J. Phys. 73, 683 (1995)] to compute the pair-distribution function for a uniform electron gas. We find excellent…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
We address the question of the degree of spatial non-locality of the self energy in the iron-based superconductors, a subject which is receiving considerable attention. Using LiFeAs as a prototypical example, we extract the self energy from…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)).…
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…